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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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).