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

C19H18ClN7O2 — CID 123145483

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2[nH]ncc2Cl)C1C(=O)NC1CC1
InChIInChI=1S/C19H18ClN7O2/c1-9-14(17(28)23-10-6-7-10)16(15-11(20)8-21-27-15)25-18(22-9)26-19-24-12-4-2-3-5-13(12)29-19/h2-5,8,10,14,16H,6-7H2,1H3,(H,21,27)(H,23,28)(H,24,25,26)
InChIKeyNNDUXWKKNAZJMU-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.08
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123145483) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide
PubChem CID123145483
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2[nH]ncc2Cl)C1C(=O)NC1CC1
InChIInChI=1S/C19H18ClN7O2/c1-9-14(17(28)23-10-6-7-10)16(15-11(20)8-21-27-15)25-18(22-9)26-19-24-12-4-2-3-5-13(12)29-19/h2-5,8,10,14,16H,6-7H2,1H3,(H,21,27)(H,23,28)(H,24,25,26)
InChIKeyNNDUXWKKNAZJMU-UHFFFAOYSA-N
XLogP3.08
TPSA120.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

GALK inhibitor 36
CID 46926062
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-[(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
2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926042
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926064
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926068
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926078
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926079

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide (CID 123145483) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2[nH]ncc2Cl)C1C(=O)NC1CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is NNDUXWKKNAZJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-9-14(17(28)23-10-6-7-10)16(15-11(20)8-21-27-15)25-18(22-9)26-19-24-12-4-2-3-5-13(12)29-19/h2-5,8,10,14,16H,6-7H2,1H3,(H,21,27)(H,23,28)(H,24,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N-cyclopropyl-6-methyl-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123145483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).