2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide

C13H20N4O3 — CID 97467765

IUPAC2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide
SMILESCOCC(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2
InChIInChI=1S/C13H20N4O3/c1-16-4-3-5-17-11(8-16)15-10(6-13(17)19)7-14-12(18)9-20-2/h6H,3-5,7-9H2,1-2H3,(H,14,18)
InChIKeyNTOVLSKMGSNPHM-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.66
Rot. Bonds4

About 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide

2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide (PubChem CID 97467765) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide
PubChem CID97467765
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide
SMILESCOCC(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2
InChIInChI=1S/C13H20N4O3/c1-16-4-3-5-17-11(8-16)15-10(6-13(17)19)7-14-12(18)9-20-2/h6H,3-5,7-9H2,1-2H3,(H,14,18)
InChIKeyNTOVLSKMGSNPHM-UHFFFAOYSA-N
XLogP-0.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide?
The IUPAC name of 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide (CID 97467765) is 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide is COCC(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2.
What is the InChIKey of 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide?
The InChIKey is NTOVLSKMGSNPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-4-3-5-17-11(8-16)15-10(6-13(17)19)7-14-12(18)9-20-2/h6H,3-5,7-9H2,1-2H3,(H,14,18).
What are the key properties of 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide?
2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide has a molecular weight of 280.33 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide is sourced from PubChem (CID 97467765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).