2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid

C19H22N2O2 — CID 153315911

IUPAC2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(CC3CCCC3)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C19H22N2O2/c1-12-17(19(22)23)13(2)21-18(20-12)16-9-7-15(8-10-16)11-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,22,23)
InChIKeyQKYBZLOHFRAIRK-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.19
Rot. Bonds4

About 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid

2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 153315911) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID153315911
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(CC3CCCC3)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C19H22N2O2/c1-12-17(19(22)23)13(2)21-18(20-12)16-9-7-15(8-10-16)11-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,22,23)
InChIKeyQKYBZLOHFRAIRK-UHFFFAOYSA-N
XLogP4.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid (CID 153315911) is 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(CC3CCCC3)cc2)nc(C)c1C(=O)O.
What is the InChIKey of 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is QKYBZLOHFRAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-12-17(19(22)23)13(2)21-18(20-12)16-9-7-15(8-10-16)11-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentylmethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 153315911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).