2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid

C16H18N2O2S — CID 106849450

IUPAC2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(-c2ccc(SCC)cc2)ncc1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-3-5-14-13(16(19)20)10-17-15(18-14)11-6-8-12(9-7-11)21-4-2/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyJWOBFTNVBPOMEB-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.91
Rot. Bonds6

About 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid

2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid (PubChem CID 106849450) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid
PubChem CID106849450
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(-c2ccc(SCC)cc2)ncc1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-3-5-14-13(16(19)20)10-17-15(18-14)11-6-8-12(9-7-11)21-4-2/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyJWOBFTNVBPOMEB-UHFFFAOYSA-N
XLogP3.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid
CID 136889195
2-(3,5-dichlorophenyl)-4-propylpyrimidine-5-carboxylic acid
CID 107918025
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
2-(1-phenylcyclopropyl)-4-propylpyrimidine-5-carboxylic acid
CID 63080465
2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66098244
4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid
CID 67899155
2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66052139
4-(4-ethylsulfanylphenyl)-2-hydroxybenzoic acid
CID 53227307
4,6-dichloro-2-(4-ethylsulfanylphenyl)-5-propylpyrimidine
CID 106847790
4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid (CID 106849450) is 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid is CCCc1nc(-c2ccc(SCC)cc2)ncc1C(=O)O.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid?
The InChIKey is JWOBFTNVBPOMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-5-14-13(16(19)20)10-17-15(18-14)11-6-8-12(9-7-11)21-4-2/h6-10H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid?
2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 106849450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).