4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol

C29H31N3O4 — CID 141479256

IUPAC4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
SMILES[H]/N=C1\N=C(c2ccc(O)cc2)CC(c2cc(C(C)(C)C=C)c(O)cc2OC)N1c1ccc(OC)cc1
InChIInChI=1S/C29H31N3O4/c1-6-29(2,3)23-15-22(27(36-5)17-26(23)34)25-16-24(18-7-11-20(33)12-8-18)31-28(30)32(25)19-9-13-21(35-4)14-10-19/h6-15,17,25,30,33-34H,1,16H2,2-5H3/b30-28+
InChIKeyRWWXQHKFTGNZOZ-SJCQXOIGSA-N
MW485.58 g/mol
LogP5.95
Rot. Bonds7

About 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol

4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol (PubChem CID 141479256) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol.

Molecular Properties

Compound Name4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
PubChem CID141479256
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
SMILES[H]/N=C1\N=C(c2ccc(O)cc2)CC(c2cc(C(C)(C)C=C)c(O)cc2OC)N1c1ccc(OC)cc1
InChIInChI=1S/C29H31N3O4/c1-6-29(2,3)23-15-22(27(36-5)17-26(23)34)25-16-24(18-7-11-20(33)12-8-18)31-28(30)32(25)19-9-13-21(35-4)14-10-19/h6-15,17,25,30,33-34H,1,16H2,2-5H3/b30-28+
InChIKeyRWWXQHKFTGNZOZ-SJCQXOIGSA-N
XLogP5.95
TPSA98.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The IUPAC name of 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol (CID 141479256) is 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol.
What is the SMILES notation for 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The canonical SMILES for 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol is [H]/N=C1\N=C(c2ccc(O)cc2)CC(c2cc(C(C)(C)C=C)c(O)cc2OC)N1c1ccc(OC)cc1.
What is the InChIKey of 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The InChIKey is RWWXQHKFTGNZOZ-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-6-29(2,3)23-15-22(27(36-5)17-26(23)34)25-16-24(18-7-11-20(33)12-8-18)31-28(30)32(25)19-9-13-21(35-4)14-10-19/h6-15,17,25,30,33-34H,1,16H2,2-5H3/b30-28+.
What are the key properties of 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol has a molecular weight of 485.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hydroxyphenyl)-2-imino-3-(4-methoxyphenyl)-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol is sourced from PubChem (CID 141479256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).