4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H23F3N5OP — CID 171102683

IUPAC4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1cccc(Nc2nc(NC3CCCNC3)ncc2C(F)(F)F)c1
InChIInChI=1S/C18H23F3N5OP/c1-28(2,27)14-7-3-5-12(9-14)24-16-15(18(19,20)21)11-23-17(26-16)25-13-6-4-8-22-10-13/h3,5,7,9,11,13,22H,4,6,8,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyQQHHNXKUDITIEH-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.65
Rot. Bonds5

About 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171102683) has the molecular formula C18H23F3N5OP and a molecular weight of 413.38 g/mol. Its IUPAC name is 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171102683
Molecular FormulaC18H23F3N5OP
Molecular Weight413.38 g/mol
Exact Mass413.16
IUPAC Name4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1cccc(Nc2nc(NC3CCCNC3)ncc2C(F)(F)F)c1
InChIInChI=1S/C18H23F3N5OP/c1-28(2,27)14-7-3-5-12(9-14)24-16-15(18(19,20)21)11-23-17(26-16)25-13-6-4-8-22-10-13/h3,5,7,9,11,13,22H,4,6,8,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyQQHHNXKUDITIEH-UHFFFAOYSA-N
XLogP3.65
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-naphthalen-2-yl-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858875
4-N-(6-phenyl-2-pyridinyl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858828
2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171102573
4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858793
2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile
CID 175858862
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
N-piperidin-3-yl-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102453
3-hydroxy-3-methyl-1-[6-[[4-[[(3R)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102763
4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54440990
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
5-fluoro-2-N-phenyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 71014823

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171102683) is 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CP(C)(=O)c1cccc(Nc2nc(NC3CCCNC3)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QQHHNXKUDITIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N5OP/c1-28(2,27)14-7-3-5-12(9-14)24-16-15(18(19,20)21)11-23-17(26-16)25-13-6-4-8-22-10-13/h3,5,7,9,11,13,22H,4,6,8,10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 413.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171102683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).