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

C16H14ClN7O2 — CID 89473392

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(N)=O)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C16H14ClN7O2/c1-7-11(14(18)25)13(12-8(17)6-19-24-12)22-15(20-7)23-16-21-9-4-2-3-5-10(9)26-16/h2-6,13H,1H3,(H2,18,25)(H,19,24)(H2,20,21,22,23)
InChIKeyHAIAGCPDAIUZCV-UHFFFAOYSA-N
MW371.79 g/mol
LogP2.08
Rot. Bonds3

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 89473392) has the molecular formula C16H14ClN7O2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID89473392
Molecular FormulaC16H14ClN7O2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(N)=O)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C16H14ClN7O2/c1-7-11(14(18)25)13(12-8(17)6-19-24-12)22-15(20-7)23-16-21-9-4-2-3-5-10(9)26-16/h2-6,13H,1H3,(H2,18,25)(H,19,24)(H2,20,21,22,23)
InChIKeyHAIAGCPDAIUZCV-UHFFFAOYSA-N
XLogP2.08
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 89473392) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(N)=O)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is HAIAGCPDAIUZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O2/c1-7-11(14(18)25)13(12-8(17)6-19-24-12)22-15(20-7)23-16-21-9-4-2-3-5-10(9)26-16/h2-6,13H,1H3,(H2,18,25)(H,19,24)(H2,20,21,22,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 371.79 g/mol, XLogP of 2.08, 3 rotatable bonds, 4 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)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 89473392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).