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

C28H28FN3O3 — CID 141479263

IUPAC4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-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)N1c1ccccc1F
InChIInChI=1S/C28H28FN3O3/c1-5-28(2,3)20-14-19(26(35-4)16-25(20)34)24-15-22(17-10-12-18(33)13-11-17)31-27(30)32(24)23-9-7-6-8-21(23)29/h5-14,16,24,30,33-34H,1,15H2,2-4H3/b30-27+
InChIKeyUURBJYGBCSQHFK-KDJFERLWSA-N
MW473.55 g/mol
LogP6.08
Rot. Bonds6

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

4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol (PubChem CID 141479263) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
PubChem CID141479263
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-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)N1c1ccccc1F
InChIInChI=1S/C28H28FN3O3/c1-5-28(2,3)20-14-19(26(35-4)16-25(20)34)24-15-22(17-10-12-18(33)13-11-17)31-27(30)32(24)23-9-7-6-8-21(23)29/h5-14,16,24,30,33-34H,1,15H2,2-4H3/b30-27+
InChIKeyUURBJYGBCSQHFK-KDJFERLWSA-N
XLogP6.08
TPSA89.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-hydroxyphenyl)-2-imino-3-methyl-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
CID 141479261
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
4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one
CID 141477682
5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one
CID 162994604
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3734456
4-(3-methanimidoyl-4-methoxyphenyl)phenol
CID 144875511
3-fluoro-4-(2-methoxyphenyl)phenol
CID 53219300
1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030714
1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 93228945
(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 7154652
(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7459043
1-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 2967936

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The IUPAC name of 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol (CID 141479263) is 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The canonical SMILES for 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-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)N1c1ccccc1F.
What is the InChIKey of 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The InChIKey is UURBJYGBCSQHFK-KDJFERLWSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-5-28(2,3)20-14-19(26(35-4)16-25(20)34)24-15-22(17-10-12-18(33)13-11-17)31-27(30)32(24)23-9-7-6-8-21(23)29/h5-14,16,24,30,33-34H,1,15H2,2-4H3/b30-27+.
What are the key properties of 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol has a molecular weight of 473.55 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-6-(4-hydroxyphenyl)-2-imino-4,5-dihydropyrimidin-4-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol is sourced from PubChem (CID 141479263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).