2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C17H26N4O2 — CID 138810389

IUPAC2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(CC1CCC(=O)N(C)C1)CC2
InChIInChI=1S/C17H26N4O2/c1-12-18-15-7-9-21(8-6-14(15)17(23)20(12)3)11-13-4-5-16(22)19(2)10-13/h13H,4-11H2,1-3H3
InChIKeyRGDCNKHQVLVPOM-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.36
Rot. Bonds2

About 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 138810389) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID138810389
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(CC1CCC(=O)N(C)C1)CC2
InChIInChI=1S/C17H26N4O2/c1-12-18-15-7-9-21(8-6-14(15)17(23)20(12)3)11-13-4-5-16(22)19(2)10-13/h13H,4-11H2,1-3H3
InChIKeyRGDCNKHQVLVPOM-UHFFFAOYSA-N
XLogP0.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Ethyl-2,9-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 154699920
3-Ethyl-2,8-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 14274965
6-[(1-acetyl-3-piperidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72887851
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
3-ethyl-N,N,2,6-tetramethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-9-carboxamide
CID 21678583
2-Methyl-3-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 58337282
(6S,9R)-3-ethyl-N,N,2,6-tetramethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-9-carboxamide
CID 23278762
(6S,9S)-3-ethyl-N,N,2,6-tetramethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-9-carboxamide
CID 23278763
2,3-dimethyl-7-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50951247
2,3-Dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50964464
2,3-dimethyl-7-[(6-oxopiperidin-3-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50975927
2,3-dimethyl-7-(piperidin-1-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50985648

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 138810389) is 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(CC1CCC(=O)N(C)C1)CC2.
What is the InChIKey of 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is RGDCNKHQVLVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-18-15-7-9-21(8-6-14(15)17(23)20(12)3)11-13-4-5-16(22)19(2)10-13/h13H,4-11H2,1-3H3.
What are the key properties of 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 318.42 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 138810389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).