1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea

C24H33N5O4S — CID 24803339

IUPAC1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C3CCCCC3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C24H33N5O4S/c1-17-15-33-13-12-29(17)22-14-20(16-34(31,32)21-6-4-3-5-7-21)26-23(28-22)18-8-10-19(11-9-18)27-24(30)25-2/h8-11,14,17,21H,3-7,12-13,15-16H2,1-2H3,(H2,25,27,30)/t17-/m0/s1
InChIKeySBBHUNIYYBLVTE-KRWDZBQOSA-N
MW487.63 g/mol
LogP3.37
Rot. Bonds6

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

1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 24803339) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID24803339
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C3CCCCC3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C24H33N5O4S/c1-17-15-33-13-12-29(17)22-14-20(16-34(31,32)21-6-4-3-5-7-21)26-23(28-22)18-8-10-19(11-9-18)27-24(30)25-2/h8-11,14,17,21H,3-7,12-13,15-16H2,1-2H3,(H2,25,27,30)/t17-/m0/s1
InChIKeySBBHUNIYYBLVTE-KRWDZBQOSA-N
XLogP3.37
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea (CID 24803339) is 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C3CCCCC3)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is SBBHUNIYYBLVTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-17-15-33-13-12-29(17)22-14-20(16-34(31,32)21-6-4-3-5-7-21)26-23(28-22)18-8-10-19(11-9-18)27-24(30)25-2/h8-11,14,17,21H,3-7,12-13,15-16H2,1-2H3,(H2,25,27,30)/t17-/m0/s1.
What are the key properties of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 487.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 24803339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).