2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide

C20H20ClN7O2 — CID 123226731

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)NC1CC1
InChIInChI=1S/C20H20ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,15,17H,7-8H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeySSPALOCYGYOVMR-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.09
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123226731) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide
PubChem CID123226731
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)NC1CC1
InChIInChI=1S/C20H20ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,15,17H,7-8H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeySSPALOCYGYOVMR-UHFFFAOYSA-N
XLogP3.09
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

GALK inhibitor 36
CID 46926062
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 155801528
2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 156898534
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 156898628
(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
Ncats-SM4487
CID 156898842
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(1-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898966
2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 166631079
(4R)-2-[(7-amino-6-fluoro-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 166633954
N-[(1S,2S)-2-[(1,3-Benzoxazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118025611
2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-3-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926044
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926064

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide (CID 123226731) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)NC1CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is SSPALOCYGYOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,15,17H,7-8H2,1-2H3,(H,23,29)(H,24,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).