4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H19F3N6O — CID 90338980

IUPAC4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3N)n2)c(C)cn1
InChIInChI=1S/C19H19F3N6O/c1-10-4-5-14(13(23)6-10)26-17-12(19(20,21)22)9-25-18(28-17)27-15-7-16(29-3)24-8-11(15)2/h4-9H,23H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyNKJVKEQHPUJMEZ-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.59
Rot. Bonds5

About 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 90338980) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID90338980
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3N)n2)c(C)cn1
InChIInChI=1S/C19H19F3N6O/c1-10-4-5-14(13(23)6-10)26-17-12(19(20,21)22)9-25-18(28-17)27-15-7-16(29-3)24-8-11(15)2/h4-9H,23H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyNKJVKEQHPUJMEZ-UHFFFAOYSA-N
XLogP4.59
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331330
(2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide
CID 130272115
4-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145190817
N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90333838
N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
CID 129132695
N-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331158
N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90341252
5-chloro-N-(2-methoxy-5-methyl-4-pyridinyl)-4-methylpyrimidin-2-amine
CID 146516000
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
2-N,4-N-bis(2,4-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 767373
2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 802949

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 90338980) is 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3N)n2)c(C)cn1.
What is the InChIKey of 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NKJVKEQHPUJMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-10-4-5-14(13(23)6-10)26-17-12(19(20,21)22)9-25-18(28-17)27-15-7-16(29-3)24-8-11(15)2/h4-9H,23H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 404.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90338980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).