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

C17H26N4O3 — CID 50974041

IUPAC2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCN1CCOCC1)CC2
InChIInChI=1S/C17H26N4O3/c1-13-18-15-4-8-21(7-3-14(15)17(23)19(13)2)16(22)5-6-20-9-11-24-12-10-20/h3-12H2,1-2H3
InChIKeyJSOQYQOOTFYBIA-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.26
Rot. Bonds3

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

2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50974041) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50974041
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCN1CCOCC1)CC2
InChIInChI=1S/C17H26N4O3/c1-13-18-15-4-8-21(7-3-14(15)17(23)19(13)2)16(22)5-6-20-9-11-24-12-10-20/h3-12H2,1-2H3
InChIKeyJSOQYQOOTFYBIA-UHFFFAOYSA-N
XLogP-0.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 135896979
ethyl (2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)acetate
CID 50953421
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
7-(butoxyacetyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50970738
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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2S)-2-methyl-2-morpholin-4-ylbutyl]acetamide
CID 135881344
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2R)-2-methyl-2-morpholin-4-ylbutyl]acetamide
CID 135881345
2,4-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrimidin-6-one
CID 135896951
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 135896980
2,4-dimethyl-5-[1-(2-morpholin-4-ylethylamino)ethyl]-1H-pyrimidin-6-one
CID 136091255
2,4-dimethyl-5-[1-(3-morpholin-4-ylpropylamino)ethyl]-1H-pyrimidin-6-one
CID 136091300
2,4-dimethyl-5-[1-(1-morpholin-4-ylpropan-2-ylamino)ethyl]-1H-pyrimidin-6-one
CID 136091426

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50974041) is 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)CCN1CCOCC1)CC2.
What is the InChIKey of 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is JSOQYQOOTFYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13-18-15-4-8-21(7-3-14(15)17(23)19(13)2)16(22)5-6-20-9-11-24-12-10-20/h3-12H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 334.42 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50974041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).