1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid

C21H29N5O3 — CID 120539925

IUPAC1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)C3(C(=O)O)CCCCC3)c2C)n1
InChIInChI=1S/C21H29N5O3/c1-13-11-14(2)23-20(22-13)26-16(4)17(15(3)24-26)12-18(27)25(5)21(19(28)29)9-7-6-8-10-21/h11H,6-10,12H2,1-5H3,(H,28,29)
InChIKeySUZIVUQRLFWDMD-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.68
Rot. Bonds5

About 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539925) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539925
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)C3(C(=O)O)CCCCC3)c2C)n1
InChIInChI=1S/C21H29N5O3/c1-13-11-14(2)23-20(22-13)26-16(4)17(15(3)24-26)12-18(27)25(5)21(19(28)29)9-7-6-8-10-21/h11H,6-10,12H2,1-5H3,(H,28,29)
InChIKeySUZIVUQRLFWDMD-UHFFFAOYSA-N
XLogP2.68
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120539925) is 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is Cc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)C3(C(=O)O)CCCCC3)c2C)n1.
What is the InChIKey of 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SUZIVUQRLFWDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13-11-14(2)23-20(22-13)26-16(4)17(15(3)24-26)12-18(27)25(5)21(19(28)29)9-7-6-8-10-21/h11H,6-10,12H2,1-5H3,(H,28,29).
What are the key properties of 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 399.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).