1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

C21H26N4O5 — CID 136804491

IUPAC1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C4CCCCC4)c(=O)[nH]c3=O)=NN2)c(OC)c1
InChIInChI=1S/C21H26N4O5/c1-29-13-8-9-14(17(10-13)30-2)15-11-16(24-23-15)18-19(26)22-21(28)25(20(18)27)12-6-4-3-5-7-12/h8-10,12,15,23,27H,3-7,11H2,1-2H3,(H,22,26,28)/t15-/m1/s1
InChIKeyXZVGSXVYIFZRSI-OAHLLOKOSA-N
MW414.46 g/mol
LogP2.20
Rot. Bonds5

About 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804491) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID136804491
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C4CCCCC4)c(=O)[nH]c3=O)=NN2)c(OC)c1
InChIInChI=1S/C21H26N4O5/c1-29-13-8-9-14(17(10-13)30-2)15-11-16(24-23-15)18-19(26)22-21(28)25(20(18)27)12-6-4-3-5-7-12/h8-10,12,15,23,27H,3-7,11H2,1-2H3,(H,22,26,28)/t15-/m1/s1
InChIKeyXZVGSXVYIFZRSI-OAHLLOKOSA-N
XLogP2.20
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (CID 136804491) is 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is COc1ccc([C@H]2CC(c3c(O)n(C4CCCCC4)c(=O)[nH]c3=O)=NN2)c(OC)c1.
What is the InChIKey of 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XZVGSXVYIFZRSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-29-13-8-9-14(17(10-13)30-2)15-11-16(24-23-15)18-19(26)22-21(28)25(20(18)27)12-6-4-3-5-7-12/h8-10,12,15,23,27H,3-7,11H2,1-2H3,(H,22,26,28)/t15-/m1/s1.
What are the key properties of 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 414.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).