4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C59H65F9N13O5P3 — CID 159198786

IUPAC4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.COc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)cc1OC.Cc1cccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H22F3N4O3P.C20H20F3N4OP.C18H23F3N5OP/c1-30-17-10-7-14(11-18(17)31-2)26-19-16(21(22,23)24)12-25-20(28-19)27-13-5-8-15(9-6-13)32(3,4)29;1-13-5-4-6-15(11-13)25-18-17(20(21,22)23)12-24-19(27-18)26-14-7-9-16(10-8-14)29(2,3)28;1-25-8-10-26(11-9-25)16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)28(2,3)27/h5-12H,1-4H3,(H2,25,26,27,28);4-12H,1-3H3,(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H,22,23,24)
InChIKeyKOZYHGWIUPOWSW-UHFFFAOYSA-N
MW1300.16 g/mol
LogP14.03
Rot. Bonds16

About 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159198786) has the molecular formula C59H65F9N13O5P3 and a molecular weight of 1300.16 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID159198786
Molecular FormulaC59H65F9N13O5P3
Molecular Weight1300.16 g/mol
Exact Mass1299.43
IUPAC Name4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.COc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)cc1OC.Cc1cccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H22F3N4O3P.C20H20F3N4OP.C18H23F3N5OP/c1-30-17-10-7-14(11-18(17)31-2)26-19-16(21(22,23)24)12-25-20(28-19)27-13-5-8-15(9-6-13)32(3,4)29;1-13-5-4-6-15(11-13)25-18-17(20(21,22)23)12-24-19(27-18)26-14-7-9-16(10-8-14)29(2,3)28;1-25-8-10-26(11-9-25)16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)28(2,3)27/h5-12H,1-4H3,(H2,25,26,27,28);4-12H,1-3H3,(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H,22,23,24)
InChIKeyKOZYHGWIUPOWSW-UHFFFAOYSA-N
XLogP14.03
TPSA213.64 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.16
LogP ≤ 514.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

N-cyano-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 44394850
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 12004104
N4-(3,4-ethylenedioxyphenyl)-5-fluoro-N2-(3-trifluoromethylphenyl)-2,4-pyrimidinediamine
CID 22060234
N4-(3,4-ethylenedioxyphenyl)-5-fluoro-N2-(2-fluoro-5-methylphenyl)-2,4-pyrimidinediamine
CID 22060278
N2-[4-(N-benzylpiperazino)phenyl]-N4-(3,4-ethylenedioxyphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060340
n4-(3,4-Ethylenedioxyphenyl)-5-fluoro-n2-(3-fluoro-5-trifluoromethylphenyl)-2,4-pyrimidinediamine
CID 22060377
n4-[4-(n-Benzylpiperazino)phenyl]-n2-(3,4-ethylenedioxyphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060744
2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46865621
6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 59507525
4-(2-(2,2-Difluorobenzo[D][1,3]dioxol-5-ylamino)pyridin-3-YL)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 66610918
2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
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4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 68165265

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 159198786) is 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCN(c2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.COc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)cc1OC.Cc1cccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KOZYHGWIUPOWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N4O3P.C20H20F3N4OP.C18H23F3N5OP/c1-30-17-10-7-14(11-18(17)31-2)26-19-16(21(22,23)24)12-25-20(28-19)27-13-5-8-15(9-6-13)32(3,4)29;1-13-5-4-6-15(11-13)25-18-17(20(21,22)23)12-24-19(27-18)26-14-7-9-16(10-8-14)29(2,3)28;1-25-8-10-26(11-9-25)16-15(18(19,20)21)12-22-17(24-16)23-13-4-6-14(7-5-13)28(2,3)27/h5-12H,1-4H3,(H2,25,26,27,28);4-12H,1-3H3,(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H,22,23,24).
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1300.16 g/mol, XLogP of 14.03, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(3-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 159198786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).