2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

C26H23N5O2 — CID 2967155

IUPAC2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C26H23N5O2/c1-16-12-14-18(15-13-16)23-22(24(32)28-19-8-4-3-5-9-19)17(2)27-25(30-23)31-26-29-20-10-6-7-11-21(20)33-26/h3-15,23H,1-2H3,(H,28,32)(H2,27,29,30,31)
InChIKeyUANBWLBZOCDPAT-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.16
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 2967155) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID2967155
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C26H23N5O2/c1-16-12-14-18(15-13-16)23-22(24(32)28-19-8-4-3-5-9-19)17(2)27-25(30-23)31-26-29-20-10-6-7-11-21(20)33-26/h3-15,23H,1-2H3,(H,28,32)(H2,27,29,30,31)
InChIKeyUANBWLBZOCDPAT-UHFFFAOYSA-N
XLogP5.16
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (CID 2967155) is 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is UANBWLBZOCDPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-16-12-14-18(15-13-16)23-22(24(32)28-19-8-4-3-5-9-19)17(2)27-25(30-23)31-26-29-20-10-6-7-11-21(20)33-26/h3-15,23H,1-2H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(4-methylphenyl)-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 2967155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).