9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C18H27N5O2 — CID 97467710

IUPAC9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=C(N1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C18H27N5O2/c24-17-12-15(13-20-6-1-2-7-20)19-16-14-22(10-5-11-23(16)17)18(25)21-8-3-4-9-21/h12H,1-11,13-14H2
InChIKeyLRQYSYYWIDKYBH-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.26
Rot. Bonds2

About 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97467710) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97467710
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=C(N1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C18H27N5O2/c24-17-12-15(13-20-6-1-2-7-20)19-16-14-22(10-5-11-23(16)17)18(25)21-8-3-4-9-21/h12H,1-11,13-14H2
InChIKeyLRQYSYYWIDKYBH-UHFFFAOYSA-N
XLogP1.26
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(Cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382241
N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
CID 97467751
9-(Pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 171672910
N,N-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97382245
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
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

Frequently Asked Questions

What is the IUPAC name of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97467710) is 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=C(N1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.
What is the InChIKey of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is LRQYSYYWIDKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-17-12-15(13-20-6-1-2-7-20)19-16-14-22(10-5-11-23(16)17)18(25)21-8-3-4-9-21/h12H,1-11,13-14H2.
What are the key properties of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 345.45 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97467710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).