4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid

C15H23N3O2 — CID 102974335

IUPAC4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)C1CCN(Cc2ncncc2C(=O)O)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)11-4-6-18(7-5-11)9-13-12(14(19)20)8-16-10-17-13/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyYZQXAEWPWPRULQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.43
Rot. Bonds3

About 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid

4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974335) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974335
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)C1CCN(Cc2ncncc2C(=O)O)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)11-4-6-18(7-5-11)9-13-12(14(19)20)8-16-10-17-13/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyYZQXAEWPWPRULQ-UHFFFAOYSA-N
XLogP2.43
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974192
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
CID 102974503
4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974371
4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974511
4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974209
5-[(4-tert-butylpiperidin-1-yl)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753466
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylic acid
CID 146134528
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid (CID 102974335) is 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid is CC(C)(C)C1CCN(Cc2ncncc2C(=O)O)CC1.
What is the InChIKey of 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is YZQXAEWPWPRULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,3)11-4-6-18(7-5-11)9-13-12(14(19)20)8-16-10-17-13/h8,10-11H,4-7,9H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).