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

C27H40N6O4S — CID 57462724

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

1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 57462724) has the molecular formula C27H40N6O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
• PubChem CID: 57462724
• Molecular Formula: C27H40N6O4S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
• SMILES: C[C@H]1COCCN1c1cc(CS(=O)(=O)C2CCCCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
• InChI: InChI=1S/C27H40N6O4S/c1-20-18-37-16-15-33(20)25-17-23(19-38(35,36)24-7-5-4-6-8-24)29-26(31-25)21-9-11-22(12-10-21)30-27(34)28-13-14-32(2)3/h9-12,17,20,24H,4-8,13-16,18-19H2,1-3H3,(H2,28,30,34)/t20-/m0/s1
• InChIKey: DGWGLTIOQGMJEB-FQEVSTJZSA-N
• XLogP: 3.30
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The IUPAC name of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 57462724) is 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

What is the SMILES notation for 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The canonical SMILES for 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is C[C@H]1COCCN1c1cc(CS(=O)(=O)C2CCCCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1.

What is the InChIKey of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The InChIKey is DGWGLTIOQGMJEB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H40N6O4S/c1-20-18-37-16-15-33(20)25-17-23(19-38(35,36)24-7-5-4-6-8-24)29-26(31-25)21-9-11-22(12-10-21)30-27(34)28-13-14-32(2)3/h9-12,17,20,24H,4-8,13-16,18-19H2,1-3H3,(H2,28,30,34)/t20-/m0/s1.

What are the key properties of 1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 544.72 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 57462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).