6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C28H28N4O3S — CID 46050812

IUPAC6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C28H28N4O3S/c1-21-13-15-23(16-14-21)35-27-25-20-32(36(33,34)24-11-7-4-8-12-24)18-17-26(25)29-28(30-27)31(2)19-22-9-5-3-6-10-22/h3-16H,17-20H2,1-2H3
InChIKeyDLGMVTUBDHBCDG-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.96
Rot. Bonds7

About 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 46050812) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID46050812
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C28H28N4O3S/c1-21-13-15-23(16-14-21)35-27-25-20-32(36(33,34)24-11-7-4-8-12-24)18-17-26(25)29-28(30-27)31(2)19-22-9-5-3-6-10-22/h3-16H,17-20H2,1-2H3
InChIKeyDLGMVTUBDHBCDG-UHFFFAOYSA-N
XLogP4.96
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(benzenesulfonyl)-N-benzyl-4-(2-fluorophenoxy)-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46072921
2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42855607
[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 42855456
N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46072356
6-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46050786
[2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methoxyphenyl)methanone
CID 46073681
2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42871047
[2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone
CID 46073684
6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072899
6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622530
2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42871044
[2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone
CID 46073350

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 46050812) is 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)cc1.
What is the InChIKey of 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is DLGMVTUBDHBCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-21-13-15-23(16-14-21)35-27-25-20-32(36(33,34)24-11-7-4-8-12-24)18-17-26(25)29-28(30-27)31(2)19-22-9-5-3-6-10-22/h3-16H,17-20H2,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 500.62 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-N-benzyl-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46050812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).