2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide

C15H21N5O3 — CID 97467782

IUPAC2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
SMILESNC(=O)N1CCCn2c(nc(CNC(=O)CC3CC3)cc2=O)C1
InChIInChI=1S/C15H21N5O3/c16-15(23)19-4-1-5-20-12(9-19)18-11(7-14(20)22)8-17-13(21)6-10-2-3-10/h7,10H,1-6,8-9H2,(H2,16,23)(H,17,21)
InChIKeyRRYRVOWJLMTAHD-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.06
Rot. Bonds4

About 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide

2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide (PubChem CID 97467782) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide.

Molecular Properties

Compound Name2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
PubChem CID97467782
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
SMILESNC(=O)N1CCCn2c(nc(CNC(=O)CC3CC3)cc2=O)C1
InChIInChI=1S/C15H21N5O3/c16-15(23)19-4-1-5-20-12(9-19)18-11(7-14(20)22)8-17-13(21)6-10-2-3-10/h7,10H,1-6,8-9H2,(H2,16,23)(H,17,21)
InChIKeyRRYRVOWJLMTAHD-UHFFFAOYSA-N
XLogP-0.06
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide?
The IUPAC name of 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide (CID 97467782) is 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide.
What is the SMILES notation for 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide?
The canonical SMILES for 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide is NC(=O)N1CCCn2c(nc(CNC(=O)CC3CC3)cc2=O)C1.
What is the InChIKey of 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide?
The InChIKey is RRYRVOWJLMTAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c16-15(23)19-4-1-5-20-12(9-19)18-11(7-14(20)22)8-17-13(21)6-10-2-3-10/h7,10H,1-6,8-9H2,(H2,16,23)(H,17,21).
What are the key properties of 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide?
2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide has a molecular weight of 319.37 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyclopropylacetyl)amino]methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 97467782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).