N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide

C27H31N5O5S — CID 86295454

IUPACN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H31N5O5S/c1-19-6-7-21(28-26(33)20-4-3-5-22(16-20)38(2,34)35)17-23(19)24-18-25(31-8-12-36-13-9-31)30-27(29-24)32-10-14-37-15-11-32/h3-7,16-18H,8-15H2,1-2H3,(H,28,33)
InChIKeyXXJULQHALWBMRS-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.78
Rot. Bonds6

About N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide

N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide (PubChem CID 86295454) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide
PubChem CID86295454
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H31N5O5S/c1-19-6-7-21(28-26(33)20-4-3-5-22(16-20)38(2,34)35)17-23(19)24-18-25(31-8-12-36-13-9-31)30-27(29-24)32-10-14-37-15-11-32/h3-7,16-18H,8-15H2,1-2H3,(H,28,33)
InChIKeyXXJULQHALWBMRS-UHFFFAOYSA-N
XLogP2.78
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
CID 57427639
3-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]benzamide
CID 86295250
N-(3-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 86295458
N-[4-methyl-3-[2-(methylamino)-6-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86295667
N-[3-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86295877
N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296093
N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86296096
N-[3-[6-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86296308
N-[4-methyl-3-[6-[(2R)-2-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86296310
N-[4-methyl-3-[6-[(2S)-2-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86296311
N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-methylsulfonylbenzamide
CID 86296892

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide (CID 86295454) is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide is Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide?
The InChIKey is XXJULQHALWBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-19-6-7-21(28-26(33)20-4-3-5-22(16-20)38(2,34)35)17-23(19)24-18-25(31-8-12-36-13-9-31)30-27(29-24)32-10-14-37-15-11-32/h3-7,16-18H,8-15H2,1-2H3,(H,28,33).
What are the key properties of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide?
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide has a molecular weight of 537.64 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 86295454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).