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

C24H31N5O5S — CID 25168719

IUPAC1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIInChI=1S/C24H31N5O5S/c1-16-15-34-13-11-29(16)21-14-20(24(8-9-24)35(32,33)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(31)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,31)/t16-/m0/s1
InChIKeyIUFFUJSXZMPACZ-INIZCTEOSA-N
MW501.61 g/mol
LogP2.05
Rot. Bonds8

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

1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 25168719) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID25168719
Molecular FormulaC24H31N5O5S
Molecular Weight501.61 g/mol
Exact Mass501.20
IUPAC Name1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIInChI=1S/C24H31N5O5S/c1-16-15-34-13-11-29(16)21-14-20(24(8-9-24)35(32,33)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(31)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,31)/t16-/m0/s1
InChIKeyIUFFUJSXZMPACZ-INIZCTEOSA-N
XLogP2.05
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)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-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 25168719) is 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1.
What is the InChIKey of 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is IUFFUJSXZMPACZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-16-15-34-13-11-29(16)21-14-20(24(8-9-24)35(32,33)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(31)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,31)/t16-/m0/s1.
What are the key properties of 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 501.61 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 25168719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).