2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H21N3O3S — CID 135500442

IUPAC2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1CN(S(=O)(=O)c1ccc3ccccc3c1)CC2
InChIInChI=1S/C24H21N3O3S/c28-24-21-16-27(31(29,30)20-11-10-18-8-4-5-9-19(18)15-20)13-12-22(21)25-23(26-24)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,25,26,28)
InChIKeyPHWAOKVRNNGPPP-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.26
Rot. Bonds4

About 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135500442) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135500442
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1CN(S(=O)(=O)c1ccc3ccccc3c1)CC2
InChIInChI=1S/C24H21N3O3S/c28-24-21-16-27(31(29,30)20-11-10-18-8-4-5-9-19(18)15-20)13-12-22(21)25-23(26-24)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,25,26,28)
InChIKeyPHWAOKVRNNGPPP-UHFFFAOYSA-N
XLogP3.26
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenyl)-7-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251467
2-Phenyl-7-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136338983
6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-[(4-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135427444
2-(3-Fluorophenyl)-6-naphthalen-1-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135460821
6-(4-Fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619571
2-[(2-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136231302
5-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632468
N,N-diethyl-3-methyl-1-oxo-5,6-dihydro-2H-benzo[f]quinazoline-9-sulfonamide
CID 135838193
N-(1-benzyl-2-pyridinylidene)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 45858177
N-(2-(6-oxo-4-phenylpyrimidin-1(6H)-yl)ethyl)naphthalene-2-sulfonamide
CID 90516324
5-(Naphthalene-1-sulfonyl)-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632472

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135500442) is 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2)nc2c1CN(S(=O)(=O)c1ccc3ccccc3c1)CC2.
What is the InChIKey of 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PHWAOKVRNNGPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-24-21-16-27(31(29,30)20-11-10-18-8-4-5-9-19(18)15-20)13-12-22(21)25-23(26-24)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2,(H,25,26,28).
What are the key properties of 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-naphthalen-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135500442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).