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

C19H33N5O — CID 97390404

IUPAC2-[[methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCC(C)N(C)Cc1cc(=O)n2c(n1)CN(CCN1CCCC1)CCC2
InChIInChI=1S/C19H33N5O/c1-16(2)21(3)14-17-13-19(25)24-10-6-9-23(15-18(24)20-17)12-11-22-7-4-5-8-22/h13,16H,4-12,14-15H2,1-3H3
InChIKeyMTLQYYCLTBZAJZ-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.38
Rot. Bonds6

About 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

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 (PubChem CID 97390404) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97390404
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name2-[[methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCC(C)N(C)Cc1cc(=O)n2c(n1)CN(CCN1CCCC1)CCC2
InChIInChI=1S/C19H33N5O/c1-16(2)21(3)14-17-13-19(25)24-10-6-9-23(15-18(24)20-17)12-11-22-7-4-5-8-22/h13,16H,4-12,14-15H2,1-3H3
InChIKeyMTLQYYCLTBZAJZ-UHFFFAOYSA-N
XLogP1.38
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.38
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
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
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-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one;ethane;methane
CID 157926937
(6R)-2,6-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one;ethane;methane
CID 157926938
(6R)-2,6-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one;ethane
CID 161519162
2,6-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one;ethane
CID 161519163
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C)Cc1cc(=O)n2c(n1)CN(CCN1CCCC1)CCC2.
What is the InChIKey of 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?
The InChIKey is MTLQYYCLTBZAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-16(2)21(3)14-17-13-19(25)24-10-6-9-23(15-18(24)20-17)12-11-22-7-4-5-8-22/h13,16H,4-12,14-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 347.51 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97390404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).