2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C16H21N5O2 — CID 97467679

IUPAC2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCN(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1ccc[nH]1)CCC2
InChIInChI=1S/C16H21N5O2/c1-19(2)10-12-9-15(22)21-8-4-7-20(11-14(21)18-12)16(23)13-5-3-6-17-13/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3
InChIKeyKLNKBZHWLLYSLV-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.68
Rot. Bonds3

About 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97467679) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97467679
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCN(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1ccc[nH]1)CCC2
InChIInChI=1S/C16H21N5O2/c1-19(2)10-12-9-15(22)21-8-4-7-20(11-14(21)18-12)16(23)13-5-3-6-17-13/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3
InChIKeyKLNKBZHWLLYSLV-UHFFFAOYSA-N
XLogP0.68
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97467679) is 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is CN(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1ccc[nH]1)CCC2.
What is the InChIKey of 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is KLNKBZHWLLYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-19(2)10-12-9-15(22)21-8-4-7-20(11-14(21)18-12)16(23)13-5-3-6-17-13/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 315.38 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97467679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).