(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

C25H25ClN8O2 — CID 156898830

IUPAC(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cnn(C)c2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIInChI=1S/C25H25ClN8O2/c1-13-7-8-16(17(26)9-13)21-20(23(35)28-10-15-11-29-34(3)12-15)14(2)30-24(32-21)33-25-31-19-6-4-5-18(27)22(19)36-25/h4-9,11-12,21H,10,27H2,1-3H3,(H,28,35)(H2,30,31,32,33)/t21-/m0/s1
InChIKeyKTJLSJPIOOTQQU-NRFANRHFSA-N
MW504.98 g/mol
LogP3.81
Rot. Bonds5

About (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898830) has the molecular formula C25H25ClN8O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898830
Molecular FormulaC25H25ClN8O2
Molecular Weight504.98 g/mol
Exact Mass504.18
IUPAC Name(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cnn(C)c2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIInChI=1S/C25H25ClN8O2/c1-13-7-8-16(17(26)9-13)21-20(23(35)28-10-15-11-29-34(3)12-15)14(2)30-24(32-21)33-25-31-19-6-4-5-18(27)22(19)36-25/h4-9,11-12,21H,10,27H2,1-3H3,(H,28,35)(H2,30,31,32,33)/t21-/m0/s1
InChIKeyKTJLSJPIOOTQQU-NRFANRHFSA-N
XLogP3.81
TPSA135.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (CID 156898830) is (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cnn(C)c2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1.
What is the InChIKey of (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is KTJLSJPIOOTQQU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN8O2/c1-13-7-8-16(17(26)9-13)21-20(23(35)28-10-15-11-29-34(3)12-15)14(2)30-24(32-21)33-25-31-19-6-4-5-18(27)22(19)36-25/h4-9,11-12,21H,10,27H2,1-3H3,(H,28,35)(H2,30,31,32,33)/t21-/m0/s1.
What are the key properties of (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 504.98 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).