2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide

C25H22N6O4 — CID 170646759

IUPAC2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide
SMILESCOc1c(-c2nc3ccccc3o2)nc(-c2nc3ccc(C(N)=O)cc3n2C2CCC2)n(C)c1=O
InChIInChI=1S/C25H22N6O4/c1-30-22(23-27-15-11-10-13(21(26)32)12-17(15)31(23)14-6-5-7-14)29-19(20(34-2)25(30)33)24-28-16-8-3-4-9-18(16)35-24/h3-4,8-12,14H,5-7H2,1-2H3,(H2,26,32)
InChIKeyDXHQUUVQCQVVBH-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.44
Rot. Bonds5

About 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide

2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide (PubChem CID 170646759) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide
PubChem CID170646759
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide
SMILESCOc1c(-c2nc3ccccc3o2)nc(-c2nc3ccc(C(N)=O)cc3n2C2CCC2)n(C)c1=O
InChIInChI=1S/C25H22N6O4/c1-30-22(23-27-15-11-10-13(21(26)32)12-17(15)31(23)14-6-5-7-14)29-19(20(34-2)25(30)33)24-28-16-8-3-4-9-18(16)35-24/h3-4,8-12,14H,5-7H2,1-2H3,(H2,26,32)
InChIKeyDXHQUUVQCQVVBH-UHFFFAOYSA-N
XLogP3.44
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide (CID 170646759) is 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide is COc1c(-c2nc3ccccc3o2)nc(-c2nc3ccc(C(N)=O)cc3n2C2CCC2)n(C)c1=O.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide?
The InChIKey is DXHQUUVQCQVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-30-22(23-27-15-11-10-13(21(26)32)12-17(15)31(23)14-6-5-7-14)29-19(20(34-2)25(30)33)24-28-16-8-3-4-9-18(16)35-24/h3-4,8-12,14H,5-7H2,1-2H3,(H2,26,32).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide?
2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide is sourced from PubChem (CID 170646759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).