N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

C14H20N4O2 — CID 97382295

IUPACN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CCC1
InChIInChI=1S/C14H20N4O2/c19-13-7-11(8-16-14(20)10-3-1-4-10)17-12-9-15-5-2-6-18(12)13/h7,10,15H,1-6,8-9H2,(H,16,20)
InChIKeyFHGZIYSIBFXXJG-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.15
Rot. Bonds3

About N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide (PubChem CID 97382295) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
PubChem CID97382295
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CCC1
InChIInChI=1S/C14H20N4O2/c19-13-7-11(8-16-14(20)10-3-1-4-10)17-12-9-15-5-2-6-18(12)13/h7,10,15H,1-6,8-9H2,(H,16,20)
InChIKeyFHGZIYSIBFXXJG-UHFFFAOYSA-N
XLogP0.15
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide (CID 97382295) is N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide is O=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CCC1.
What is the InChIKey of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide?
The InChIKey is FHGZIYSIBFXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c19-13-7-11(8-16-14(20)10-3-1-4-10)17-12-9-15-5-2-6-18(12)13/h7,10,15H,1-6,8-9H2,(H,16,20).
What are the key properties of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide?
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide is sourced from PubChem (CID 97382295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).