1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea

C24H30N6O2 — CID 122172982

About 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea (PubChem CID 122172982) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 122172982
• Molecular Formula: C24H30N6O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
• SMILES: CCC[C@@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1
• InChI: InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m1/s1
• InChIKey: MTJHLONVHHPNSI-LJQANCHMSA-N
• XLogP: 4.95
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea (CID 122172982) is 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea is CCC[C@@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1.

What is the InChIKey of 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?

The InChIKey is MTJHLONVHHPNSI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m1/s1.

What are the key properties of 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea has a molecular weight of 434.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 122172982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).