7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H25N5O3 — CID 135987003

IUPAC7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCN1CCNC(=O)C1CC(=O)N1CCc2nc(C)[nH]c(=O)c2CC1
InChIInChI=1S/C17H25N5O3/c1-3-21-9-6-18-17(25)14(21)10-15(23)22-7-4-12-13(5-8-22)19-11(2)20-16(12)24/h14H,3-10H2,1-2H3,(H,18,25)(H,19,20,24)
InChIKeyVVPQNUDDOIXJNC-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.78
Rot. Bonds3

About 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 135987003) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID135987003
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCN1CCNC(=O)C1CC(=O)N1CCc2nc(C)[nH]c(=O)c2CC1
InChIInChI=1S/C17H25N5O3/c1-3-21-9-6-18-17(25)14(21)10-15(23)22-7-4-12-13(5-8-22)19-11(2)20-16(12)24/h14H,3-10H2,1-2H3,(H,18,25)(H,19,20,24)
InChIKeyVVPQNUDDOIXJNC-UHFFFAOYSA-N
XLogP-0.78
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136089133
N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide
CID 136112866
2,4-dimethyl-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136124579
7-Acetyl-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796538
N-(1-cycloheptyl-3-piperidinyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide
CID 136102800
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 137161910
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 137161911
2,3-dimethyl-7-[(2-oxopiperidin-1-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50967734
5-[2-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one
CID 136052445
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
CID 136100652
2-ethyl-6-methyl-5-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one
CID 136109800
6-Acetyl-2-(1-butanoylpiperidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796284

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 135987003) is 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCN1CCNC(=O)C1CC(=O)N1CCc2nc(C)[nH]c(=O)c2CC1.
What is the InChIKey of 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VVPQNUDDOIXJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-3-21-9-6-18-17(25)14(21)10-15(23)22-7-4-12-13(5-8-22)19-11(2)20-16(12)24/h14H,3-10H2,1-2H3,(H,18,25)(H,19,20,24).
What are the key properties of 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 347.42 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 135987003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).