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

C16H26N4O3S — CID 97467700

IUPAC9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCC(C)N(C)Cc1cc(=O)n2c(n1)CN(S(=O)(=O)C1CC1)CCC2
InChIInChI=1S/C16H26N4O3S/c1-12(2)18(3)10-13-9-16(21)20-8-4-7-19(11-15(20)17-13)24(22,23)14-5-6-14/h9,12,14H,4-8,10-11H2,1-3H3
InChIKeyJIVKPLFUKRNPAB-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.78
Rot. Bonds5

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

9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97467700) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97467700
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCC(C)N(C)Cc1cc(=O)n2c(n1)CN(S(=O)(=O)C1CC1)CCC2
InChIInChI=1S/C16H26N4O3S/c1-12(2)18(3)10-13-9-16(21)20-8-4-7-19(11-15(20)17-13)24(22,23)14-5-6-14/h9,12,14H,4-8,10-11H2,1-3H3
InChIKeyJIVKPLFUKRNPAB-UHFFFAOYSA-N
XLogP0.78
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97467700) is 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is CC(C)N(C)Cc1cc(=O)n2c(n1)CN(S(=O)(=O)C1CC1)CCC2.
What is the InChIKey of 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is JIVKPLFUKRNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12(2)18(3)10-13-9-16(21)20-8-4-7-19(11-15(20)17-13)24(22,23)14-5-6-14/h9,12,14H,4-8,10-11H2,1-3H3.
What are the key properties of 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 354.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97467700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).