2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C28H28F3N4OP — CID 88853945

IUPAC2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCC(CC)Nc1nc(Nc2ccc(P(=O)(c3ccccc3)c3ccccc3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H28F3N4OP/c1-3-20(4-2)33-26-25(28(29,30)31)19-32-27(35-26)34-21-15-17-24(18-16-21)37(36,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20H,3-4H2,1-2H3,(H2,32,33,34,35)
InChIKeyBQVGNWOIWMZSDD-UHFFFAOYSA-N
MW524.53 g/mol
LogP6.48
Rot. Bonds9

About 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 88853945) has the molecular formula C28H28F3N4OP and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID88853945
Molecular FormulaC28H28F3N4OP
Molecular Weight524.53 g/mol
Exact Mass524.20
IUPAC Name2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCC(CC)Nc1nc(Nc2ccc(P(=O)(c3ccccc3)c3ccccc3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H28F3N4OP/c1-3-20(4-2)33-26-25(28(29,30)31)19-32-27(35-26)34-21-15-17-24(18-16-21)37(36,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20H,3-4H2,1-2H3,(H2,32,33,34,35)
InChIKeyBQVGNWOIWMZSDD-UHFFFAOYSA-N
XLogP6.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155572599
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 167116172
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 143900131
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 88853945) is 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCC(CC)Nc1nc(Nc2ccc(P(=O)(c3ccccc3)c3ccccc3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BQVGNWOIWMZSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N4OP/c1-3-20(4-2)33-26-25(28(29,30)31)19-32-27(35-26)34-21-15-17-24(18-16-21)37(36,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-20H,3-4H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 524.53 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 88853945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).