1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea

C24H27N5O4S — CID 24803991

IUPAC1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C24H27N5O4S/c1-17-15-33-13-12-29(17)22-14-21(16-34(2,31)32)25-23(28-22)18-8-10-20(11-9-18)27-24(30)26-19-6-4-3-5-7-19/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,26,27,30)/t17-/m0/s1
InChIKeyNYPFEBBGVJOMNR-KRWDZBQOSA-N
MW481.58 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea (PubChem CID 24803991) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea
PubChem CID24803991
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C24H27N5O4S/c1-17-15-33-13-12-29(17)22-14-21(16-34(2,31)32)25-23(28-22)18-8-10-20(11-9-18)27-24(30)26-19-6-4-3-5-7-19/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,26,27,30)/t17-/m0/s1
InChIKeyNYPFEBBGVJOMNR-KRWDZBQOSA-N
XLogP3.56
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno(3,4-d)pyrimidin-2-yl)phenyl)-3-ethylurea
CID 71547699
1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
CID 25168990
Urea deriv. 33
CID 5329839
Urea deriv. 34
CID 5329840
1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-methylsulfonyl-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 71717638
4-[6-(1-Methylsulfonylcyclopropyl)-2-phenylpyrimidin-4-yl]morpholine
CID 71584165
6-methyl-N-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 1868950
1-[4-[4-(Cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methyl-urea
CID 24803339
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24803992
1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 24803993
3-ethyl-1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 24804168
1-(4-Fluorophenyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 24804985

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea (CID 24803991) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea?
The InChIKey is NYPFEBBGVJOMNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-17-15-33-13-12-29(17)22-14-21(16-34(2,31)32)25-23(28-22)18-8-10-20(11-9-18)27-24(30)26-19-6-4-3-5-7-19/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,26,27,30)/t17-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea?
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea has a molecular weight of 481.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 24803991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).