2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide

C25H21ClN6O2 — CID 156898941

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C25H21ClN6O2/c1-15-21(23(33)28-14-16-8-6-7-13-27-16)22(17-9-2-3-10-18(17)26)31-24(29-15)32-25-30-19-11-4-5-12-20(19)34-25/h2-13,22H,14H2,1H3,(H,28,33)(H2,29,30,31,32)
InChIKeyRCRPVWVJOKCTBS-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.58
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898941) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898941
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C25H21ClN6O2/c1-15-21(23(33)28-14-16-8-6-7-13-27-16)22(17-9-2-3-10-18(17)26)31-24(29-15)32-25-30-19-11-4-5-12-20(19)34-25/h2-13,22H,14H2,1H3,(H,28,33)(H2,29,30,31,32)
InChIKeyRCRPVWVJOKCTBS-UHFFFAOYSA-N
XLogP4.58
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898941) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is RCRPVWVJOKCTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-15-21(23(33)28-14-16-8-6-7-13-27-16)22(17-9-2-3-10-18(17)26)31-24(29-15)32-25-30-19-11-4-5-12-20(19)34-25/h2-13,22H,14H2,1H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 472.94 g/mol, XLogP of 4.58, 5 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-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).