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

C16H24N4O3S — CID 97382244

IUPAC9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(CN2CCCC2)nc2n1CCCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C16H24N4O3S/c21-16-10-13(11-18-6-1-2-7-18)17-15-12-19(8-3-9-20(15)16)24(22,23)14-4-5-14/h10,14H,1-9,11-12H2
InChIKeyHOAMWJIWOAKDSO-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.54
Rot. Bonds4

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

9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382244) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382244
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(CN2CCCC2)nc2n1CCCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C16H24N4O3S/c21-16-10-13(11-18-6-1-2-7-18)17-15-12-19(8-3-9-20(15)16)24(22,23)14-4-5-14/h10,14H,1-9,11-12H2
InChIKeyHOAMWJIWOAKDSO-UHFFFAOYSA-N
XLogP0.54
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclopropylsulfonyl-2-[[methyl(propan-2-yl)amino]methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467700
9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118744343
9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382237
2-[[methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97390404
9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382266
9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726
7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467021
9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382269
7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97467389
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118745312
1-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
CID 97405518
5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 165435543

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382244) is 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(CN2CCCC2)nc2n1CCCN(S(=O)(=O)C1CC1)C2.
What is the InChIKey of 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is HOAMWJIWOAKDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c21-16-10-13(11-18-6-1-2-7-18)17-15-12-19(8-3-9-20(15)16)24(22,23)14-4-5-14/h10,14H,1-9,11-12H2.
What are the key properties of 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 352.46 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).