2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C17H21N3O — CID 4751522

IUPAC2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCN(C)c1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1
InChIInChI=1S/C17H21N3O/c1-19(2)14-9-7-13(8-10-14)15-12-17(21)20-11-5-3-4-6-16(20)18-15/h7-10,12H,3-6,11H2,1-2H3
InChIKeyYVBKZNZMAXAOSH-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.70
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 4751522) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID4751522
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCN(C)c1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1
InChIInChI=1S/C17H21N3O/c1-19(2)14-9-7-13(8-10-14)15-12-17(21)20-11-5-3-4-6-16(20)18-15/h7-10,12H,3-6,11H2,1-2H3
InChIKeyYVBKZNZMAXAOSH-UHFFFAOYSA-N
XLogP2.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 4751522) is 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CN(C)c1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is YVBKZNZMAXAOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19(2)14-9-7-13(8-10-14)15-12-17(21)20-11-5-3-4-6-16(20)18-15/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 283.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 4751522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).