4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide

C26H23ClN6O2 — CID 156898575

IUPAC4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
SMILESCCc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4ccccn4)=C(C)N3)oc12
InChIInChI=1S/C26H23ClN6O2/c1-3-16-9-8-12-19-23(16)35-26(30-19)33-25-29-15(2)21(24(34)31-20-13-6-7-14-28-20)22(32-25)17-10-4-5-11-18(17)27/h4-14,22H,3H2,1-2H3,(H,28,31,34)(H2,29,30,32,33)
InChIKeyXLNUENDDNRTWBI-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.46
Rot. Bonds5

About 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide

4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898575) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898575
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
SMILESCCc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4ccccn4)=C(C)N3)oc12
InChIInChI=1S/C26H23ClN6O2/c1-3-16-9-8-12-19-23(16)35-26(30-19)33-25-29-15(2)21(24(34)31-20-13-6-7-14-28-20)22(32-25)17-10-4-5-11-18(17)27/h4-14,22H,3H2,1-2H3,(H,28,31,34)(H2,29,30,32,33)
InChIKeyXLNUENDDNRTWBI-UHFFFAOYSA-N
XLogP5.46
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide (CID 156898575) is 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide is CCc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4ccccn4)=C(C)N3)oc12.
What is the InChIKey of 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is XLNUENDDNRTWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-3-16-9-8-12-19-23(16)35-26(30-19)33-25-29-15(2)21(24(34)31-20-13-6-7-14-28-20)22(32-25)17-10-4-5-11-18(17)27/h4-14,22H,3H2,1-2H3,(H,28,31,34)(H2,29,30,32,33).
What are the key properties of 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide?
4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).