4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide

C16H16ClN5O3S — CID 59767233

IUPAC4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
SMILESCCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)nc12
InChIInChI=1S/C16H16ClN5O3S/c1-2-25-15-14-12(7-8-13(17)21-14)20-16(22-15)19-9-10-3-5-11(6-4-10)26(18,23)24/h3-8H,2,9H2,1H3,(H2,18,23,24)(H,19,20,22)
InChIKeyIJKWJWHSWJZXDB-UHFFFAOYSA-N
MW393.86 g/mol
LogP2.34
Rot. Bonds6

About 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide

4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide (PubChem CID 59767233) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
PubChem CID59767233
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC Name4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
SMILESCCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)nc12
InChIInChI=1S/C16H16ClN5O3S/c1-2-25-15-14-12(7-8-13(17)21-14)20-16(22-15)19-9-10-3-5-11(6-4-10)26(18,23)24/h3-8H,2,9H2,1H3,(H2,18,23,24)(H,19,20,22)
InChIKeyIJKWJWHSWJZXDB-UHFFFAOYSA-N
XLogP2.34
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 91050562
[4-[4-ethoxy-2-[(4-sulfamoylphenyl)methylamino]quinazolin-6-yl]phenyl]urea
CID 68599575
6-(6-amino-3-pyridinyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 69314270
4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 69319698
6-(2-aminopyrimidin-5-yl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 69319740
[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]urea
CID 24962201
6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 69319400
4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275528
4-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]benzenesulfonamide
CID 114448052
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603
3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 56666269
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide (CID 59767233) is 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide is CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)nc12.
What is the InChIKey of 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The InChIKey is IJKWJWHSWJZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-2-25-15-14-12(7-8-13(17)21-14)20-16(22-15)19-9-10-3-5-11(6-4-10)26(18,23)24/h3-8H,2,9H2,1H3,(H2,18,23,24)(H,19,20,22).
What are the key properties of 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide has a molecular weight of 393.86 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 59767233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).