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

C13H18N4O2 — CID 97382294

IUPACN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CC1
InChIInChI=1S/C13H18N4O2/c18-12-6-10(7-15-13(19)9-2-3-9)16-11-8-14-4-1-5-17(11)12/h6,9,14H,1-5,7-8H2,(H,15,19)
InChIKeyTZZLBJDPLWPAAW-UHFFFAOYSA-N
MW262.31 g/mol
LogP-0.24
Rot. Bonds3

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

N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide (PubChem CID 97382294) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide
PubChem CID97382294
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CC1
InChIInChI=1S/C13H18N4O2/c18-12-6-10(7-15-13(19)9-2-3-9)16-11-8-14-4-1-5-17(11)12/h6,9,14H,1-5,7-8H2,(H,15,19)
InChIKeyTZZLBJDPLWPAAW-UHFFFAOYSA-N
XLogP-0.24
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.24
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]cyclopropanecarboxamide?
The IUPAC name of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide (CID 97382294) is N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide is O=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CC1.
What is the InChIKey of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide?
The InChIKey is TZZLBJDPLWPAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-12-6-10(7-15-13(19)9-2-3-9)16-11-8-14-4-1-5-17(11)12/h6,9,14H,1-5,7-8H2,(H,15,19).
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]cyclopropanecarboxamide?
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]cyclopropanecarboxamide has a molecular weight of 262.31 g/mol, XLogP of -0.24, 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]cyclopropanecarboxamide is sourced from PubChem (CID 97382294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).