3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H22N4O3S — CID 155102034

IUPAC3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCNC2
InChIInChI=1S/C17H22N4O3S/c1-11(2)19-17-20-15-10-18-9-8-14(15)16(22)21(17)12-4-6-13(7-5-12)25(3,23)24/h4-7,11,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyITDHRNSGYTYKJF-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.10
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 155102034) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID155102034
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCNC2
InChIInChI=1S/C17H22N4O3S/c1-11(2)19-17-20-15-10-18-9-8-14(15)16(22)21(17)12-4-6-13(7-5-12)25(3,23)24/h4-7,11,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyITDHRNSGYTYKJF-UHFFFAOYSA-N
XLogP1.10
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 155102034) is 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCNC2.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ITDHRNSGYTYKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11(2)19-17-20-15-10-18-9-8-14(15)16(22)21(17)12-4-6-13(7-5-12)25(3,23)24/h4-7,11,18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 362.46 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155102034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).