2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid

C12H17N3O4 — CID 103534362

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCOC1CN(c2ncc(C(=O)O)c(C)n2)CC1OC
InChIInChI=1S/C12H17N3O4/c1-7-8(11(16)17)4-13-12(14-7)15-5-9(18-2)10(6-15)19-3/h4,9-10H,5-6H2,1-3H3,(H,16,17)
InChIKeyCQUHBFCGISEFCW-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.33
Rot. Bonds4

About 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid

2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 103534362) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID103534362
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCOC1CN(c2ncc(C(=O)O)c(C)n2)CC1OC
InChIInChI=1S/C12H17N3O4/c1-7-8(11(16)17)4-13-12(14-7)15-5-9(18-2)10(6-15)19-3/h4,9-10H,5-6H2,1-3H3,(H,16,17)
InChIKeyCQUHBFCGISEFCW-UHFFFAOYSA-N
XLogP0.33
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
4-methyl-2-(3-methylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83181005
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181663
4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
CID 83181691
4-methyl-2-(3-phenylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83178302
4-methyl-2-(4-propylpiperazin-1-yl)pyrimidine-5-carboxylic acid
CID 83181655
2-(2,4-dimethylpiperidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181833
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
4-(3-methoxy-4-methylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 102958647
4-methyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxylic acid
CID 83181046
4-(3,4-dimethoxypyrrolidin-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 103540185
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid (CID 103534362) is 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid is COC1CN(c2ncc(C(=O)O)c(C)n2)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is CQUHBFCGISEFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-8(11(16)17)4-13-12(14-7)15-5-9(18-2)10(6-15)19-3/h4,9-10H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid?
2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 103534362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).