N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide

C17H27N5O2 — CID 97390407

IUPACN,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide
SMILESCN(C)C(=O)CN1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C17H27N5O2/c1-19(2)17(24)13-21-8-5-9-22-15(12-21)18-14(10-16(22)23)11-20-6-3-4-7-20/h10H,3-9,11-13H2,1-2H3
InChIKeyYXZBEGLQFNKNCM-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.13
Rot. Bonds4

About N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide

N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide (PubChem CID 97390407) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide
PubChem CID97390407
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide
SMILESCN(C)C(=O)CN1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C17H27N5O2/c1-19(2)17(24)13-21-8-5-9-22-15(12-21)18-14(10-16(22)23)11-20-6-3-4-7-20/h10H,3-9,11-13H2,1-2H3
InChIKeyYXZBEGLQFNKNCM-UHFFFAOYSA-N
XLogP0.13
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(Cyclopropylmethyl)-2-[(dimethylamino)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382221
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
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
9-(2-Methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97406190
2,6-Dimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 7748969
2-[[Methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 51250244
N,N-dimethyl-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 55680518
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
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 N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide?
The IUPAC name of 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) is N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide is CN(C)C(=O)CN1CCCn2c(nc(CN3CCCC3)cc2=O)C1.
What is the InChIKey of N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide?
The InChIKey is YXZBEGLQFNKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-19(2)17(24)13-21-8-5-9-22-15(12-21)18-14(10-16(22)23)11-20-6-3-4-7-20/h10H,3-9,11-13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide?
N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide has a molecular weight of 333.44 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide is sourced from PubChem (CID 97390407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).