1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione

C28H32N4O4 — CID 163255468

IUPAC1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione
SMILESC#CC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)CC1c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-2-24(33)32-23(19-12-6-3-7-13-19)18-22(29-32)25-26(34)30(20-14-8-4-9-15-20)28(36)31(27(25)35)21-16-10-5-11-17-21/h1,3,6-7,12-13,20-21,23,34H,4-5,8-11,14-18H2
InChIKeyGBPQROSDJJLXGE-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.04
Rot. Bonds4

About 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione

1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione (PubChem CID 163255468) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione
PubChem CID163255468
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione
SMILESC#CC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)CC1c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-2-24(33)32-23(19-12-6-3-7-13-19)18-22(29-32)25-26(34)30(20-14-8-4-9-15-20)28(36)31(27(25)35)21-16-10-5-11-17-21/h1,3,6-7,12-13,20-21,23,34H,4-5,8-11,14-18H2
InChIKeyGBPQROSDJJLXGE-UHFFFAOYSA-N
XLogP4.04
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136718262
1-cyclohexyl-6-hydroxy-5-[(3R)-2-propanoyl-3-pyridin-3-yl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804888
1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804857
5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830629
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830688
1-cyclohexyl-6-hydroxy-5-[(3R)-3-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804878
N-[amino-(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylidene]benzamide
CID 1405171
(2-chlorophenyl)-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7454978
(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 136790920
5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830487
1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione
CID 3716632

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione (CID 163255468) is 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione is C#CC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)CC1c1ccccc1.
What is the InChIKey of 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione?
The InChIKey is GBPQROSDJJLXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-2-24(33)32-23(19-12-6-3-7-13-19)18-22(29-32)25-26(34)30(20-14-8-4-9-15-20)28(36)31(27(25)35)21-16-10-5-11-17-21/h1,3,6-7,12-13,20-21,23,34H,4-5,8-11,14-18H2.
What are the key properties of 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione?
1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione has a molecular weight of 488.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-6-hydroxy-5-(3-phenyl-2-prop-2-ynoyl-3,4-dihydropyrazol-5-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 163255468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).