(1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate

C25H23N7O4 — CID 91334556

IUPAC(1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate
SMILESNC(=O)N1C(c2ccncn2)=CC(=O)N2CCCCC(OC(=O)c3cc(-c4ccccc4)ncn3)C21
InChIInChI=1S/C25H23N7O4/c26-25(35)32-20(17-9-10-27-14-28-17)13-22(33)31-11-5-4-8-21(23(31)32)36-24(34)19-12-18(29-15-30-19)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-15,21,23H,4-5,8,11H2,(H2,26,35)
InChIKeyWOEOKWSJTLOCCG-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.23
Rot. Bonds4

About (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate

(1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate (PubChem CID 91334556) has the molecular formula C25H23N7O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate
PubChem CID91334556
Molecular FormulaC25H23N7O4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name(1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate
SMILESNC(=O)N1C(c2ccncn2)=CC(=O)N2CCCCC(OC(=O)c3cc(-c4ccccc4)ncn3)C21
InChIInChI=1S/C25H23N7O4/c26-25(35)32-20(17-9-10-27-14-28-17)13-22(33)31-11-5-4-8-21(23(31)32)36-24(34)19-12-18(29-15-30-19)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-15,21,23H,4-5,8,11H2,(H2,26,35)
InChIKeyWOEOKWSJTLOCCG-UHFFFAOYSA-N
XLogP2.23
TPSA144.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate?
The IUPAC name of (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate (CID 91334556) is (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate.
What is the SMILES notation for (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate?
The canonical SMILES for (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate is NC(=O)N1C(c2ccncn2)=CC(=O)N2CCCCC(OC(=O)c3cc(-c4ccccc4)ncn3)C21.
What is the InChIKey of (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate?
The InChIKey is WOEOKWSJTLOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4/c26-25(35)32-20(17-9-10-27-14-28-17)13-22(33)31-11-5-4-8-21(23(31)32)36-24(34)19-12-18(29-15-30-19)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-15,21,23H,4-5,8,11H2,(H2,26,35).
What are the key properties of (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate?
(1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9,10,10a-hexahydropyrimido[1,2-a]azepin-10-yl) 6-phenylpyrimidine-4-carboxylate is sourced from PubChem (CID 91334556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).