2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C17H20N2O2 — CID 62902963

IUPAC2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1ccc(Cc2ncc(C(=O)O)c(C(C)C)n2)cc1C
InChIInChI=1S/C17H20N2O2/c1-10(2)16-14(17(20)21)9-18-15(19-16)8-13-6-5-11(3)12(4)7-13/h5-7,9-10H,8H2,1-4H3,(H,20,21)
InChIKeyUKUKJWBVEBKULN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.51
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 62902963) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID62902963
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1ccc(Cc2ncc(C(=O)O)c(C(C)C)n2)cc1C
InChIInChI=1S/C17H20N2O2/c1-10(2)16-14(17(20)21)9-18-15(19-16)8-13-6-5-11(3)12(4)7-13/h5-7,9-10H,8H2,1-4H3,(H,20,21)
InChIKeyUKUKJWBVEBKULN-UHFFFAOYSA-N
XLogP3.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62716397
[2-[(3,4-dimethylphenyl)methyl]pyrimidin-5-yl]methanol
CID 62904211
2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91915946
2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62388782
4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551774
5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine
CID 66294911
8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid
CID 135073052
2-(4-methyl-3-pyridinyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 114878680
2-[(4-methoxy-3-methylphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100523269
2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 115415698
4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640956

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 62902963) is 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is Cc1ccc(Cc2ncc(C(=O)O)c(C(C)C)n2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is UKUKJWBVEBKULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-10(2)16-14(17(20)21)9-18-15(19-16)8-13-6-5-11(3)12(4)7-13/h5-7,9-10H,8H2,1-4H3,(H,20,21).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 62902963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).