2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid

C16H18N2O2S — CID 66098244

IUPAC2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(CSc2ccccc2C)ncc1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-3-6-13-12(16(19)20)9-17-15(18-13)10-21-14-8-5-4-7-11(14)2/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,20)
InChIKeyPYZDTEBEEPWBDG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.73
Rot. Bonds6

About 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid

2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid (PubChem CID 66098244) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
PubChem CID66098244
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(CSc2ccccc2C)ncc1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-3-6-13-12(16(19)20)9-17-15(18-13)10-21-14-8-5-4-7-11(14)2/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,20)
InChIKeyPYZDTEBEEPWBDG-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid (CID 66098244) is 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid is CCCc1nc(CSc2ccccc2C)ncc1C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
The InChIKey is PYZDTEBEEPWBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-6-13-12(16(19)20)9-17-15(18-13)10-21-14-8-5-4-7-11(14)2/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 66098244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).