1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

C23H26N6O4S — CID 57427643

IUPAC1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C23H26N6O4S/c1-16-14-33-12-11-29(16)21-13-19(15-34(31,32)20-7-9-25-10-8-20)26-22(28-21)17-3-5-18(6-4-17)27-23(30)24-2/h3-10,13,16H,11-12,14-15H2,1-2H3,(H2,24,27,30)/t16-/m0/s1
InChIKeyBYDVLIHZUFMNNC-INIZCTEOSA-N
MW482.57 g/mol
LogP2.49
Rot. Bonds6

About 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 57427643) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID57427643
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C23H26N6O4S/c1-16-14-33-12-11-29(16)21-13-19(15-34(31,32)20-7-9-25-10-8-20)26-22(28-21)17-3-5-18(6-4-17)27-23(30)24-2/h3-10,13,16H,11-12,14-15H2,1-2H3,(H2,24,27,30)/t16-/m0/s1
InChIKeyBYDVLIHZUFMNNC-INIZCTEOSA-N
XLogP2.49
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea 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 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 57427643) is 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is BYDVLIHZUFMNNC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-16-14-33-12-11-29(16)21-13-19(15-34(31,32)20-7-9-25-10-8-20)26-22(28-21)17-3-5-18(6-4-17)27-23(30)24-2/h3-10,13,16H,11-12,14-15H2,1-2H3,(H2,24,27,30)/t16-/m0/s1.
What are the key properties of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 482.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57427643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).