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

C24H26FN5O4S — CID 24803993

IUPAC1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H26FN5O4S/c1-16-14-34-12-11-30(16)22-13-21(15-35(2,32)33)26-23(29-22)17-3-7-19(8-4-17)27-24(31)28-20-9-5-18(25)6-10-20/h3-10,13,16H,11-12,14-15H2,1-2H3,(H2,27,28,31)/t16-/m0/s1
InChIKeyZGTVIPBFKINCKK-INIZCTEOSA-N
MW499.57 g/mol
LogP3.70
Rot. Bonds6

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

1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 24803993) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID24803993
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H26FN5O4S/c1-16-14-34-12-11-30(16)22-13-21(15-35(2,32)33)26-23(29-22)17-3-7-19(8-4-17)27-24(31)28-20-9-5-18(25)6-10-20/h3-10,13,16H,11-12,14-15H2,1-2H3,(H2,27,28,31)/t16-/m0/s1
InChIKeyZGTVIPBFKINCKK-INIZCTEOSA-N
XLogP3.70
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea with MolForge

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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
4-[6-(1-Methylsulfonylcyclopropyl)-2-phenylpyrimidin-4-yl]morpholine
CID 71584165
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-phenylurea
CID 24803991
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24803992
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
1-Ethyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 24805152
1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]thiourea
CID 25168579

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 24803993) is 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is ZGTVIPBFKINCKK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-16-14-34-12-11-30(16)22-13-21(15-35(2,32)33)26-23(29-22)17-3-7-19(8-4-17)27-24(31)28-20-9-5-18(25)6-10-20/h3-10,13,16H,11-12,14-15H2,1-2H3,(H2,27,28,31)/t16-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 499.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 24803993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).