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

C24H18Cl2N6O2 — CID 73336296

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C24H18Cl2N6O2/c1-13-20(22(33)30-19-11-10-14(25)12-27-19)21(15-6-2-3-7-16(15)26)31-23(28-13)32-24-29-17-8-4-5-9-18(17)34-24/h2-12,21H,1H3,(H,27,30,33)(H2,28,29,31,32)
InChIKeyXRGUKUGDNIFSLA-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.55
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 73336296) has the molecular formula C24H18Cl2N6O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID73336296
Molecular FormulaC24H18Cl2N6O2
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C24H18Cl2N6O2/c1-13-20(22(33)30-19-11-10-14(25)12-27-19)21(15-6-2-3-7-16(15)26)31-23(28-13)32-24-29-17-8-4-5-9-18(17)34-24/h2-12,21H,1H3,(H,27,30,33)(H2,28,29,31,32)
InChIKeyXRGUKUGDNIFSLA-UHFFFAOYSA-N
XLogP5.55
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.55
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)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 73336296) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is XRGUKUGDNIFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6O2/c1-13-20(22(33)30-19-11-10-14(25)12-27-19)21(15-6-2-3-7-16(15)26)31-23(28-13)32-24-29-17-8-4-5-9-18(17)34-24/h2-12,21H,1H3,(H,27,30,33)(H2,28,29,31,32).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 5.55, 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-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 73336296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).