2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine

C25H36N4O — CID 166750746

IUPAC2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine
SMILESCC(CC1CCCCC1)C(C)c1nccc(-c2cnn(C3COC3)c2CC2CC2)n1
InChIInChI=1S/C25H36N4O/c1-17(12-19-6-4-3-5-7-19)18(2)25-26-11-10-23(28-25)22-14-27-29(21-15-30-16-21)24(22)13-20-8-9-20/h10-11,14,17-21H,3-9,12-13,15-16H2,1-2H3
InChIKeySGPCWIJISLTKLI-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.57
Rot. Bonds8

About 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine

2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine (PubChem CID 166750746) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine
PubChem CID166750746
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine
SMILESCC(CC1CCCCC1)C(C)c1nccc(-c2cnn(C3COC3)c2CC2CC2)n1
InChIInChI=1S/C25H36N4O/c1-17(12-19-6-4-3-5-7-19)18(2)25-26-11-10-23(28-25)22-14-27-29(21-15-30-16-21)24(22)13-20-8-9-20/h10-11,14,17-21H,3-9,12-13,15-16H2,1-2H3
InChIKeySGPCWIJISLTKLI-UHFFFAOYSA-N
XLogP5.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine?
The IUPAC name of 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine (CID 166750746) is 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine?
The canonical SMILES for 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine is CC(CC1CCCCC1)C(C)c1nccc(-c2cnn(C3COC3)c2CC2CC2)n1.
What is the InChIKey of 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine?
The InChIKey is SGPCWIJISLTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-17(12-19-6-4-3-5-7-19)18(2)25-26-11-10-23(28-25)22-14-27-29(21-15-30-16-21)24(22)13-20-8-9-20/h10-11,14,17-21H,3-9,12-13,15-16H2,1-2H3.
What are the key properties of 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine?
2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine has a molecular weight of 408.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-3-methylbutan-2-yl)-4-[5-(cyclopropylmethyl)-1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 166750746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).