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

C17H27N5O2 — CID 97467751

IUPACN-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)C1
InChIInChI=1S/C17H27N5O2/c1-2-6-20-7-5-10-22-15(13-20)19-14(11-16(22)23)12-18-17(24)21-8-3-4-9-21/h11H,2-10,12-13H2,1H3,(H,18,24)
InChIKeyUPDFBQGQGVTNPH-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.16
Rot. Bonds4

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

N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 97467751) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID97467751
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)C1
InChIInChI=1S/C17H27N5O2/c1-2-6-20-7-5-10-22-15(13-20)19-14(11-16(22)23)12-18-17(24)21-8-3-4-9-21/h11H,2-10,12-13H2,1H3,(H,18,24)
InChIKeyUPDFBQGQGVTNPH-UHFFFAOYSA-N
XLogP1.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118742797
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155853749
N,N-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97382245
2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 97390406
N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide
CID 97390407
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[4-[1-[1-[methyl(propyl)amino]ethylideneamino]ethylideneamino]butyl]urea
CID 137021786
3-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 63769196
2-[[Methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97390404
N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97390412
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
CID 97390429
9-[2-(Dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97411645
N-cyclopentyl-2-[(dimethylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97467687

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide (CID 97467751) is N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide is CCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)C1.
What is the InChIKey of N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is UPDFBQGQGVTNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-6-20-7-5-10-22-15(13-20)19-14(11-16(22)23)12-18-17(24)21-8-3-4-9-21/h11H,2-10,12-13H2,1H3,(H,18,24).
What are the key properties of N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97467751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).