3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea

C20H29N5O3 — CID 11703753

IUPAC3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCCCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C20H29N5O3/c1-5-6-12-22-20(26)25(16-7-9-17(28-4)10-8-16)18-11-13-21-19(24-18)23-15(2)14-27-3/h7-11,13,15H,5-6,12,14H2,1-4H3,(H,22,26)(H,21,23,24)/t15-/m0/s1
InChIKeyJQUGLSPIAMUQGU-HNNXBMFYSA-N
MW387.48 g/mol
LogP3.58
Rot. Bonds10

About 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea

3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11703753) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11703753
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCCCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C20H29N5O3/c1-5-6-12-22-20(26)25(16-7-9-17(28-4)10-8-16)18-11-13-21-19(24-18)23-15(2)14-27-3/h7-11,13,15H,5-6,12,14H2,1-4H3,(H,22,26)(H,21,23,24)/t15-/m0/s1
InChIKeyJQUGLSPIAMUQGU-HNNXBMFYSA-N
XLogP3.58
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (CID 11703753) is 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is CCCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1.
What is the InChIKey of 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is JQUGLSPIAMUQGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-5-6-12-22-20(26)25(16-7-9-17(28-4)10-8-16)18-11-13-21-19(24-18)23-15(2)14-27-3/h7-11,13,15H,5-6,12,14H2,1-4H3,(H,22,26)(H,21,23,24)/t15-/m0/s1.
What are the key properties of 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 387.48 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11703753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).