methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate

C19H18ClN5O4S — CID 90389722

IUPACmethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)nc1
InChIInChI=1S/C19H18ClN5O4S/c1-29-18(26)13-5-8-15(22-11-13)23-17-9-16(24-19(25-17)30(2,27)28)21-10-12-3-6-14(20)7-4-12/h3-9,11H,10H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBQPAASUCJNUNTF-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.07
Rot. Bonds7

About methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 90389722) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID90389722
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)nc1
InChIInChI=1S/C19H18ClN5O4S/c1-29-18(26)13-5-8-15(22-11-13)23-17-9-16(24-19(25-17)30(2,27)28)21-10-12-3-6-14(20)7-4-12/h3-9,11H,10H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBQPAASUCJNUNTF-UHFFFAOYSA-N
XLogP3.07
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 90389722) is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)nc1.
What is the InChIKey of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is BQPAASUCJNUNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c1-29-18(26)13-5-8-15(22-11-13)23-17-9-16(24-19(25-17)30(2,27)28)21-10-12-3-6-14(20)7-4-12/h3-9,11H,10H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 447.90 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90389722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).