4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid

C11H14N4O2 — CID 102974377

IUPAC4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(CC#N)N(C)Cc1ncncc1C(=O)O
InChIInChI=1S/C11H14N4O2/c1-8(3-4-12)15(2)6-10-9(11(16)17)5-13-7-14-10/h5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyIGMYCQGGGYBSNQ-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.91
Rot. Bonds5

About 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974377) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974377
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(CC#N)N(C)Cc1ncncc1C(=O)O
InChIInChI=1S/C11H14N4O2/c1-8(3-4-12)15(2)6-10-9(11(16)17)5-13-7-14-10/h5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyIGMYCQGGGYBSNQ-UHFFFAOYSA-N
XLogP0.91
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974186
4-[[1-cyclopropylethyl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974183
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357
4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974291
4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265980
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974264
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377933
4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974411
4-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974391
4-[1-cyanopropan-2-yl(methyl)amino]quinoline-3-carboxylic acid
CID 63228175
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 102974377) is 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid is CC(CC#N)N(C)Cc1ncncc1C(=O)O.
What is the InChIKey of 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is IGMYCQGGGYBSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-8(3-4-12)15(2)6-10-9(11(16)17)5-13-7-14-10/h5,7-8H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).