5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

C25H26N4O7 — CID 136804947

IUPAC5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3ccccc3OC)c(=O)[nH]c2=O)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C25H26N4O7/c1-5-21(30)29-18(15-11-10-14(34-2)12-20(15)36-4)13-16(27-29)22-23(31)26-25(33)28(24(22)32)17-8-6-7-9-19(17)35-3/h6-12,18,32H,5,13H2,1-4H3,(H,26,31,33)/t18-/m0/s1
InChIKeyIKXLJLDVIOTRBS-SFHVURJKSA-N
MW494.50 g/mol
LogP2.34
Rot. Bonds7

About 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 136804947) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID136804947
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3ccccc3OC)c(=O)[nH]c2=O)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C25H26N4O7/c1-5-21(30)29-18(15-11-10-14(34-2)12-20(15)36-4)13-16(27-29)22-23(31)26-25(33)28(24(22)32)17-8-6-7-9-19(17)35-3/h6-12,18,32H,5,13H2,1-4H3,(H,26,31,33)/t18-/m0/s1
InChIKeyIKXLJLDVIOTRBS-SFHVURJKSA-N
XLogP2.34
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 136804954
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804962
1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804899
5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804945
1-cyclohexyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804863
5-[2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135970186
5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 135896720
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804950
5-[(3R)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830578
1-cyclohexyl-6-hydroxy-5-[(3R)-3-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804878
1-cyclohexyl-5-[(3R)-3-(2,5-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804862
5-[(3R)-2-acetyl-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830406

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (CID 136804947) is 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(-c3ccccc3OC)c(=O)[nH]c2=O)C[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is IKXLJLDVIOTRBS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O7/c1-5-21(30)29-18(15-11-10-14(34-2)12-20(15)36-4)13-16(27-29)22-23(31)26-25(33)28(24(22)32)17-8-6-7-9-19(17)35-3/h6-12,18,32H,5,13H2,1-4H3,(H,26,31,33)/t18-/m0/s1.
What are the key properties of 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 494.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136804947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).