1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea

C20H29N5O3 — CID 69113893

About 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea

1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea (PubChem CID 69113893) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
• PubChem CID: 69113893
• Molecular Formula: C20H29N5O3
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
• SMILES: CCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
• InChI: InChI=1S/C20H29N5O3/c1-6-12-22-19(26)25(15-7-9-16(28-5)10-8-15)17-11-13-21-18(24-17)23-14(2)20(3,4)27/h7-11,13-14,27H,6,12H2,1-5H3,(H,22,26)(H,21,23,24)/t14-/m0/s1
• InChIKey: CZTVTDOLLCAQSL-AWEZNQCLSA-N
• XLogP: 3.31
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea?

The IUPAC name of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea (CID 69113893) is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea.

What is the SMILES notation for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea?

The canonical SMILES for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea is CCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1.

What is the InChIKey of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea?

The InChIKey is CZTVTDOLLCAQSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-6-12-22-19(26)25(15-7-9-16(28-5)10-8-15)17-11-13-21-18(24-17)23-14(2)20(3,4)27/h7-11,13-14,27H,6,12H2,1-5H3,(H,22,26)(H,21,23,24)/t14-/m0/s1.

What are the key properties of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea?

1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea has a molecular weight of 387.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea is sourced from PubChem (CID 69113893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).