2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H11Cl2F3N4O2 — CID 118908174

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H11Cl2F3N4O2/c19-11-2-1-3-12(15(11)20)26-16-10(18(21,22)23)7-24-17(27-16)25-9-4-5-13-14(6-9)29-8-28-13/h1-7H,8H2,(H2,24,25,26,27)
InChIKeyHUVBCEHDMUIFTI-UHFFFAOYSA-N
MW443.21 g/mol
LogP6.02
Rot. Bonds4

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118908174) has the molecular formula C18H11Cl2F3N4O2 and a molecular weight of 443.21 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118908174
Molecular FormulaC18H11Cl2F3N4O2
Molecular Weight443.21 g/mol
Exact Mass442.02
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H11Cl2F3N4O2/c19-11-2-1-3-12(15(11)20)26-16-10(18(21,22)23)7-24-17(27-16)25-9-4-5-13-14(6-9)29-8-28-13/h1-7H,8H2,(H2,24,25,26,27)
InChIKeyHUVBCEHDMUIFTI-UHFFFAOYSA-N
XLogP6.02
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.21
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145025616
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932017
6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905956
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
CID 139503817
N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide
CID 156831448
N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 134224388
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
N-(1,3-benzodioxol-5-yl)-N'-(2,3-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970011

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118908174) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HUVBCEHDMUIFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O2/c19-11-2-1-3-12(15(11)20)26-16-10(18(21,22)23)7-24-17(27-16)25-9-4-5-13-14(6-9)29-8-28-13/h1-7H,8H2,(H2,24,25,26,27).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 443.21 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118908174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).