5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid

C16H18N2O2S — CID 62771097

IUPAC5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCc1cccc(CSc2cnc(C(C)C)nc2C(=O)O)c1
InChIInChI=1S/C16H18N2O2S/c1-10(2)15-17-8-13(14(18-15)16(19)20)21-9-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyIRXCINJGVRKONP-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.90
Rot. Bonds5

About 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62771097) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62771097
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCc1cccc(CSc2cnc(C(C)C)nc2C(=O)O)c1
InChIInChI=1S/C16H18N2O2S/c1-10(2)15-17-8-13(14(18-15)16(19)20)21-9-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyIRXCINJGVRKONP-UHFFFAOYSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
5-[benzyl(methyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62083995
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone
CID 83120077
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 62771604
1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 112677690
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168607
1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]pyrazole-4-carboxylic acid
CID 63752136

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62771097) is 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid is Cc1cccc(CSc2cnc(C(C)C)nc2C(=O)O)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is IRXCINJGVRKONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10(2)15-17-8-13(14(18-15)16(19)20)21-9-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H,19,20).
What are the key properties of 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).