trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C17H22N4O4 — CID 155142400

IUPACtrans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2CO)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H22N4O4/c1-10-15(25-12-5-3-4-11(6-12)17(23)24)8-18-16(20-10)13-7-19-21(2)14(13)9-22/h7-8,11-12,22H,3-6,9H2,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyNAZFYLUVTZHYLW-RYUDHWBXSA-N
MW346.39 g/mol
LogP1.70
Rot. Bonds5

About trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 155142400) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID155142400
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametrans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2CO)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H22N4O4/c1-10-15(25-12-5-3-4-11(6-12)17(23)24)8-18-16(20-10)13-7-19-21(2)14(13)9-22/h7-8,11-12,22H,3-6,9H2,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyNAZFYLUVTZHYLW-RYUDHWBXSA-N
XLogP1.70
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 158954898
trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155678001
2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine
CID 167132021
trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 161401837
trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 155226945
trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 172734530
trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 175236288
3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 175903324
trans-(1S,3S)-3-[[2-amino-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009586
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163518324
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 155142400) is trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2cnn(C)c2CO)ncc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is NAZFYLUVTZHYLW-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10-15(25-12-5-3-4-11(6-12)17(23)24)8-18-16(20-10)13-7-19-21(2)14(13)9-22/h7-8,11-12,22H,3-6,9H2,1-2H3,(H,23,24)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155142400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).