3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea

C18H25N5O3 — CID 69113748

IUPAC3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
SMILESCOc1ccc(N(C(=O)NCCCO)c2ccnc(NC(C)C)n2)cc1
InChIInChI=1S/C18H25N5O3/c1-13(2)21-17-19-11-9-16(22-17)23(18(25)20-10-4-12-24)14-5-7-15(26-3)8-6-14/h5-9,11,13,24H,4,10,12H2,1-3H3,(H,20,25)(H,19,21,22)
InChIKeyOYJDBCHGQKXKMZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.54
Rot. Bonds8

About 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea

3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea (PubChem CID 69113748) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
PubChem CID69113748
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
SMILESCOc1ccc(N(C(=O)NCCCO)c2ccnc(NC(C)C)n2)cc1
InChIInChI=1S/C18H25N5O3/c1-13(2)21-17-19-11-9-16(22-17)23(18(25)20-10-4-12-24)14-5-7-15(26-3)8-6-14/h5-9,11,13,24H,4,10,12H2,1-3H3,(H,20,25)(H,19,21,22)
InChIKeyOYJDBCHGQKXKMZ-UHFFFAOYSA-N
XLogP2.54
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
CID 69113679
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-methoxybutyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113439
1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113250
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
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]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
CID 11617980
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113489
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
CID 11551940
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea (CID 69113748) is 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea is COc1ccc(N(C(=O)NCCCO)c2ccnc(NC(C)C)n2)cc1.
What is the InChIKey of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The InChIKey is OYJDBCHGQKXKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-13(2)21-17-19-11-9-16(22-17)23(18(25)20-10-4-12-24)14-5-7-15(26-3)8-6-14/h5-9,11,13,24H,4,10,12H2,1-3H3,(H,20,25)(H,19,21,22).
What are the key properties of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea has a molecular weight of 359.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69113748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).