9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C15H19N5O3S — CID 97382261

IUPAC9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2ccnc2)nc2n1CCCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C15H19N5O3S/c21-15-8-12(9-18-7-4-16-11-18)17-14-10-19(5-1-6-20(14)15)24(22,23)13-2-3-13/h4,7-8,11,13H,1-3,5-6,9-10H2
InChIKeyUVPSSOQHDTVWCA-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.19
Rot. Bonds4

About 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382261) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382261
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2ccnc2)nc2n1CCCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C15H19N5O3S/c21-15-8-12(9-18-7-4-16-11-18)17-14-10-19(5-1-6-20(14)15)24(22,23)13-2-3-13/h4,7-8,11,13H,1-3,5-6,9-10H2
InChIKeyUVPSSOQHDTVWCA-UHFFFAOYSA-N
XLogP0.19
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382261) is 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(Cn2ccnc2)nc2n1CCCN(S(=O)(=O)C1CC1)C2.
What is the InChIKey of 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is UVPSSOQHDTVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c21-15-8-12(9-18-7-4-16-11-18)17-14-10-19(5-1-6-20(14)15)24(22,23)13-2-3-13/h4,7-8,11,13H,1-3,5-6,9-10H2.
What are the key properties of 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 349.42 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-2-(imidazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).