trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate

C20H26N4O4 — CID 155226945

IUPACtrans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
SMILESCc1nc(-c2cnn(C)c2C=O)ncc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1
InChIInChI=1S/C20H26N4O4/c1-12(2)27-20(26)14-6-5-7-15(8-14)28-18-10-21-19(23-13(18)3)16-9-22-24(4)17(16)11-25/h9-12,14-15H,5-8H2,1-4H3/t14-,15-/m0/s1
InChIKeyYKVRPVKXRBTERY-GJZGRUSLSA-N
MW386.45 g/mol
LogP2.89
Rot. Bonds6

About trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate (PubChem CID 155226945) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
PubChem CID155226945
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametrans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
SMILESCc1nc(-c2cnn(C)c2C=O)ncc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1
InChIInChI=1S/C20H26N4O4/c1-12(2)27-20(26)14-6-5-7-15(8-14)28-18-10-21-19(23-13(18)3)16-9-22-24(4)17(16)11-25/h9-12,14-15H,5-8H2,1-4H3/t14-,15-/m0/s1
InChIKeyYKVRPVKXRBTERY-GJZGRUSLSA-N
XLogP2.89
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155142400
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-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine
CID 167132021
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
trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 175236288
trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 172734530
propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 166853089
propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175696876
5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin
CID 164522288
propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate
CID 166853099

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate (CID 155226945) is trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate is Cc1nc(-c2cnn(C)c2C=O)ncc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1.
What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate?
The InChIKey is YKVRPVKXRBTERY-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)27-20(26)14-6-5-7-15(8-14)28-18-10-21-19(23-13(18)3)16-9-22-24(4)17(16)11-25/h9-12,14-15H,5-8H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 155226945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).