2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid

C14H21N3O2 — CID 107554334

IUPAC2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C14H21N3O2/c1-9-7-11(12(18)19)16-13(15-9)17-6-5-10(8-17)14(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyBOBNIDWIUDPKHN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.36
Rot. Bonds2

About 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid

2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107554334) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107554334
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C14H21N3O2/c1-9-7-11(12(18)19)16-13(15-9)17-6-5-10(8-17)14(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyBOBNIDWIUDPKHN-UHFFFAOYSA-N
XLogP2.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carboximidamide
CID 107550402
2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 72890146
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 114218802
2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 170364036
2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 72915833
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine
CID 113418487
2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 175930848
2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162662460
6-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 107553845

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid (CID 107554334) is 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(C(C)(C)C)C2)n1.
What is the InChIKey of 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is BOBNIDWIUDPKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-7-11(12(18)19)16-13(15-9)17-6-5-10(8-17)14(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid?
2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).