4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione

C16H20N4O5 — CID 50964274

IUPAC4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)COCC1=O)CC2
InChIInChI=1S/C16H20N4O5/c1-10-17-12-4-6-19(5-3-11(12)16(24)18(10)2)13(21)7-20-14(22)8-25-9-15(20)23/h3-9H2,1-2H3
InChIKeySZEJPGAQXOYZPP-UHFFFAOYSA-N
MW348.36 g/mol
LogP-1.60
Rot. Bonds2

About 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione

4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione (PubChem CID 50964274) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione
PubChem CID50964274
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)COCC1=O)CC2
InChIInChI=1S/C16H20N4O5/c1-10-17-12-4-6-19(5-3-11(12)16(24)18(10)2)13(21)7-20-14(22)8-25-9-15(20)23/h3-9H2,1-2H3
InChIKeySZEJPGAQXOYZPP-UHFFFAOYSA-N
XLogP-1.60
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-(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-(morpholin-4-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50984950
2-methyl-7-(2-methyl-2-morpholin-4-ylpropyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136288693

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione?
The IUPAC name of 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione (CID 50964274) is 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione?
The canonical SMILES for 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione is Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)COCC1=O)CC2.
What is the InChIKey of 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione?
The InChIKey is SZEJPGAQXOYZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-10-17-12-4-6-19(5-3-11(12)16(24)18(10)2)13(21)7-20-14(22)8-25-9-15(20)23/h3-9H2,1-2H3.
What are the key properties of 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione?
4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione has a molecular weight of 348.36 g/mol, XLogP of -1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione is sourced from PubChem (CID 50964274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).