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

C27H31N5O5S — CID 25168721

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

1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 25168721) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
• PubChem CID: 25168721
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
• SMILES: C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
• InChI: InChI=1S/C27H31N5O5S/c1-19-18-37-16-14-32(19)24-17-23(27(11-12-27)38(35,36)22-5-3-2-4-6-22)30-25(31-24)20-7-9-21(10-8-20)29-26(34)28-13-15-33/h2-10,17,19,33H,11-16,18H2,1H3,(H2,28,29,34)/t19-/m0/s1
• InChIKey: SISSPCWSSLRIEP-IBGZPJMESA-N
• XLogP: 2.95
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 25168721) is 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1.

What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

The InChIKey is SISSPCWSSLRIEP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-19-18-37-16-14-32(19)24-17-23(27(11-12-27)38(35,36)22-5-3-2-4-6-22)30-25(31-24)20-7-9-21(10-8-20)29-26(34)28-13-15-33/h2-10,17,19,33H,11-16,18H2,1H3,(H2,28,29,34)/t19-/m0/s1.

What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 537.64 g/mol, XLogP of 2.95, 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-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 25168721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).