2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C15H24N4O3S — CID 50985648

IUPAC2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(S(=O)(=O)N1CCCCC1)CC2
InChIInChI=1S/C15H24N4O3S/c1-12-16-14-7-11-19(10-6-13(14)15(20)17(12)2)23(21,22)18-8-4-3-5-9-18/h3-11H2,1-2H3
InChIKeyWIMNDMFDICIDQF-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.22
Rot. Bonds2

About 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50985648) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50985648
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(S(=O)(=O)N1CCCCC1)CC2
InChIInChI=1S/C15H24N4O3S/c1-12-16-14-7-11-19(10-6-13(14)15(20)17(12)2)23(21,22)18-8-4-3-5-9-18/h3-11H2,1-2H3
InChIKeyWIMNDMFDICIDQF-UHFFFAOYSA-N
XLogP0.22
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

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-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-A]pyrimidin-4-one
CID 12527431
3-[2-(Ethenylideneamino)ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 160918783
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-(morpholin-4-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50984950
2,4-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-6-one
CID 135896945
2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988382
N-(1-acetylpiperidin-4-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 136059119
7-[(1-isopropyl-6-oxo-3-piperidinyl)methyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 138808404
2,3-dimethyl-7-[(1-methyl-6-oxo-3-piperidinyl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 138810389

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50985648) is 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(S(=O)(=O)N1CCCCC1)CC2.
What is the InChIKey of 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is WIMNDMFDICIDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-12-16-14-7-11-19(10-6-13(14)15(20)17(12)2)23(21,22)18-8-4-3-5-9-18/h3-11H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 340.45 g/mol, XLogP of 0.22, 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-piperidin-1-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50985648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).