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

C14H22N4O4S — CID 50984950

IUPAC2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(S(=O)(=O)N1CCOCC1)CC2
InChIInChI=1S/C14H22N4O4S/c1-11-15-13-4-6-17(5-3-12(13)14(19)16(11)2)23(20,21)18-7-9-22-10-8-18/h3-10H2,1-2H3
InChIKeyFGGBIGQRHOJMKO-UHFFFAOYSA-N
MW342.42 g/mol
LogP-0.93
Rot. Bonds2

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

2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50984950) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50984950
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(S(=O)(=O)N1CCOCC1)CC2
InChIInChI=1S/C14H22N4O4S/c1-11-15-13-4-6-17(5-3-12(13)14(19)16(11)2)23(20,21)18-7-9-22-10-8-18/h3-10H2,1-2H3
InChIKeyFGGBIGQRHOJMKO-UHFFFAOYSA-N
XLogP-0.93
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione
CID 50964274
2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50974041
2,3-dimethyl-7-(piperidin-1-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50985648
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 135896980

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50984950) is 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(S(=O)(=O)N1CCOCC1)CC2.
What is the InChIKey of 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is FGGBIGQRHOJMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-11-15-13-4-6-17(5-3-12(13)14(19)16(11)2)23(20,21)18-7-9-22-10-8-18/h3-10H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 342.42 g/mol, XLogP of -0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-morpholin-4-ylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50984950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).