4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde

C14H14N2OS — CID 116900258

IUPAC4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde
SMILESCC(C)Sc1ccc(-c2ccnc(C=O)n2)cc1
InChIInChI=1S/C14H14N2OS/c1-10(2)18-12-5-3-11(4-6-12)13-7-8-15-14(9-17)16-13/h3-10H,1-2H3
InChIKeyYVYWPNBUHIKWBM-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.46
Rot. Bonds4

About 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde

4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde (PubChem CID 116900258) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde
PubChem CID116900258
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde
SMILESCC(C)Sc1ccc(-c2ccnc(C=O)n2)cc1
InChIInChI=1S/C14H14N2OS/c1-10(2)18-12-5-3-11(4-6-12)13-7-8-15-14(9-17)16-13/h3-10H,1-2H3
InChIKeyYVYWPNBUHIKWBM-UHFFFAOYSA-N
XLogP3.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde
CID 83918078
4-(4-ethylsulfanylphenyl)pyrimidine-2-carbaldehyde
CID 116900257
4-(3-fluorophenyl)pyrimidine-2-carbaldehyde
CID 116900284
4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde
CID 116900267
2,4-dimethyl-6-(4-propan-2-ylsulfanylphenyl)pyrimidine
CID 116896974
(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
methoxymethane;4-propan-2-yloxypyrimidine-2-carbaldehyde
CID 142960710
[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150767648
[4-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]methanol
CID 116867448
4-(2-ethylpyrimidin-4-yl)benzaldehyde
CID 105465944
4-ethylpyrimidine-2-carbaldehyde
CID 83872234
2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde
CID 118537972

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde (CID 116900258) is 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde is CC(C)Sc1ccc(-c2ccnc(C=O)n2)cc1.
What is the InChIKey of 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde?
The InChIKey is YVYWPNBUHIKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10(2)18-12-5-3-11(4-6-12)13-7-8-15-14(9-17)16-13/h3-10H,1-2H3.
What are the key properties of 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde?
4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde has a molecular weight of 258.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 116900258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).