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

C22H29N5O3 — CID 59380023

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

1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 59380023) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 59380023
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
• InChI: InChI=1S/C22H29N5O3/c1-14-13-30-11-10-27(14)19-12-18(22(2,3)29)25-20(26-19)15-4-6-16(7-5-15)23-21(28)24-17-8-9-17/h4-7,12,14,17,29H,8-11,13H2,1-3H3,(H2,23,24,28)/t14-/m0/s1
• InChIKey: JMRMJFBZZGRXQF-AWEZNQCLSA-N
• XLogP: 2.88
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 59380023) is 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C(C)(C)O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.

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

The InChIKey is JMRMJFBZZGRXQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14-13-30-11-10-27(14)19-12-18(22(2,3)29)25-20(26-19)15-4-6-16(7-5-15)23-21(28)24-17-8-9-17/h4-7,12,14,17,29H,8-11,13H2,1-3H3,(H2,23,24,28)/t14-/m0/s1.

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

1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 411.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).