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

C16H24N6O — CID 97382215

IUPAC2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCN(C)Cc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2
InChIInChI=1S/C16H24N6O/c1-19(2)11-14-7-16(23)22-6-4-5-21(12-15(22)18-14)10-13-8-17-20(3)9-13/h7-9H,4-6,10-12H2,1-3H3
InChIKeyFHQUTJZNQJYRGD-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.44
Rot. Bonds4

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

2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382215) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382215
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCN(C)Cc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2
InChIInChI=1S/C16H24N6O/c1-19(2)11-14-7-16(23)22-6-4-5-21(12-15(22)18-14)10-13-8-17-20(3)9-13/h7-9H,4-6,10-12H2,1-3H3
InChIKeyFHQUTJZNQJYRGD-UHFFFAOYSA-N
XLogP0.44
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382215) is 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is CN(C)Cc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2.
What is the InChIKey of 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is FHQUTJZNQJYRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-19(2)11-14-7-16(23)22-6-4-5-21(12-15(22)18-14)10-13-8-17-20(3)9-13/h7-9H,4-6,10-12H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 316.41 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).