10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C22H24N4O2 — CID 44601135

IUPAC10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCOc1ccc(CCC2CCCCn3c2nc(-c2ccncn2)cc3=O)cc1
InChIInChI=1S/C22H24N4O2/c1-28-18-9-6-16(7-10-18)5-8-17-4-2-3-13-26-21(27)14-20(25-22(17)26)19-11-12-23-15-24-19/h6-7,9-12,14-15,17H,2-5,8,13H2,1H3
InChIKeyWEUPLUMIPHIMEG-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.61
Rot. Bonds5

About 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 44601135) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID44601135
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCOc1ccc(CCC2CCCCn3c2nc(-c2ccncn2)cc3=O)cc1
InChIInChI=1S/C22H24N4O2/c1-28-18-9-6-16(7-10-18)5-8-17-4-2-3-13-26-21(27)14-20(25-22(17)26)19-11-12-23-15-24-19/h6-7,9-12,14-15,17H,2-5,8,13H2,1H3
InChIKeyWEUPLUMIPHIMEG-UHFFFAOYSA-N
XLogP3.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 44601135) is 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is COc1ccc(CCC2CCCCn3c2nc(-c2ccncn2)cc3=O)cc1.
What is the InChIKey of 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is WEUPLUMIPHIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-18-9-6-16(7-10-18)5-8-17-4-2-3-13-26-21(27)14-20(25-22(17)26)19-11-12-23-15-24-19/h6-7,9-12,14-15,17H,2-5,8,13H2,1H3.
What are the key properties of 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 376.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 44601135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).