9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

C18H27F3N4O5S — CID 118744343

IUPAC9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1cc(=O)n2c(n1)CN(S(=O)(=O)C1CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3S.C2HF3O2/c1-3-18(4-2)11-13-10-16(21)20-9-5-8-19(12-15(20)17-13)24(22,23)14-6-7-14;3-2(4,5)1(6)7/h10,14H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyXAUZEBQUKWFXGQ-UHFFFAOYSA-N
MW468.50 g/mol
LogP1.42
Rot. Bonds6

About 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 118744343) has the molecular formula C18H27F3N4O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID118744343
Molecular FormulaC18H27F3N4O5S
Molecular Weight468.50 g/mol
Exact Mass468.17
IUPAC Name9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1cc(=O)n2c(n1)CN(S(=O)(=O)C1CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3S.C2HF3O2/c1-3-18(4-2)11-13-10-16(21)20-9-5-8-19(12-15(20)17-13)24(22,23)14-6-7-14;3-2(4,5)1(6)7/h10,14H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyXAUZEBQUKWFXGQ-UHFFFAOYSA-N
XLogP1.42
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (CID 118744343) is 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is CCN(CC)Cc1cc(=O)n2c(n1)CN(S(=O)(=O)C1CC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XAUZEBQUKWFXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.C2HF3O2/c1-3-18(4-2)11-13-10-16(21)20-9-5-8-19(12-15(20)17-13)24(22,23)14-6-7-14;3-2(4,5)1(6)7/h10,14H,3-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-2-(diethylaminomethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).