2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C17H22N4O2S — CID 97467681

IUPAC2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccsc1C(=O)N1CCCn2c(nc(CN(C)C)cc2=O)C1
InChIInChI=1S/C17H22N4O2S/c1-12-5-8-24-16(12)17(23)20-6-4-7-21-14(11-20)18-13(9-15(21)22)10-19(2)3/h5,8-9H,4,6-7,10-11H2,1-3H3
InChIKeyIKWCDJJCVCHZFI-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.72
Rot. Bonds3

About 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97467681) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97467681
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccsc1C(=O)N1CCCn2c(nc(CN(C)C)cc2=O)C1
InChIInChI=1S/C17H22N4O2S/c1-12-5-8-24-16(12)17(23)20-6-4-7-21-14(11-20)18-13(9-15(21)22)10-19(2)3/h5,8-9H,4,6-7,10-11H2,1-3H3
InChIKeyIKWCDJJCVCHZFI-UHFFFAOYSA-N
XLogP1.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97467681) is 2-[(dimethylamino)methyl]-9-(3-methylthiophene-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-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is Cc1ccsc1C(=O)N1CCCn2c(nc(CN(C)C)cc2=O)C1.
What is the InChIKey of 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is IKWCDJJCVCHZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-5-8-24-16(12)17(23)20-6-4-7-21-14(11-20)18-13(9-15(21)22)10-19(2)3/h5,8-9H,4,6-7,10-11H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 346.46 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-9-(3-methylthiophene-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97467681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).