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

C21H31N5O4 — CID 69113679

IUPAC3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(=O)NCCCCO)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C21H31N5O4/c1-15(21(2,3)29)24-19-22-13-11-18(25-19)26(20(28)23-12-5-6-14-27)16-7-9-17(30-4)10-8-16/h7-11,13,15,27,29H,5-6,12,14H2,1-4H3,(H,23,28)(H,22,24,25)/t15-/m0/s1
InChIKeyRFLGHEDNHJMUOE-HNNXBMFYSA-N
MW417.51 g/mol
LogP2.68
Rot. Bonds10

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

3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (PubChem CID 69113679) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
PubChem CID69113679
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(=O)NCCCCO)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C21H31N5O4/c1-15(21(2,3)29)24-19-22-13-11-18(25-19)26(20(28)23-12-5-6-14-27)16-7-9-17(30-4)10-8-16/h7-11,13,15,27,29H,5-6,12,14H2,1-4H3,(H,23,28)(H,22,24,25)/t15-/m0/s1
InChIKeyRFLGHEDNHJMUOE-HNNXBMFYSA-N
XLogP2.68
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113250
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69113893
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113748
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-methylurea
CID 142684791
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 11597901
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
CID 69211666
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
1-(4-fluorophenyl)-3-(4-methoxybutyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113439

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The IUPAC name of 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (CID 69113679) is 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.
What is the SMILES notation for 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The canonical SMILES for 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is COc1ccc(N(C(=O)NCCCCO)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The InChIKey is RFLGHEDNHJMUOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-15(21(2,3)29)24-19-22-13-11-18(25-19)26(20(28)23-12-5-6-14-27)16-7-9-17(30-4)10-8-16/h7-11,13,15,27,29H,5-6,12,14H2,1-4H3,(H,23,28)(H,22,24,25)/t15-/m0/s1.
What are the key properties of 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea has a molecular weight of 417.51 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is sourced from PubChem (CID 69113679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).