4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid

C12H14N4O2 — CID 102974291

IUPAC4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESN#CCCN(Cc1ncncc1C(=O)O)C1CC1
InChIInChI=1S/C12H14N4O2/c13-4-1-5-16(9-2-3-9)7-11-10(12(17)18)6-14-8-15-11/h6,8-9H,1-3,5,7H2,(H,17,18)
InChIKeyVILMTZQWIBCAQN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.05
Rot. Bonds6

About 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974291) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974291
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESN#CCCN(Cc1ncncc1C(=O)O)C1CC1
InChIInChI=1S/C12H14N4O2/c13-4-1-5-16(9-2-3-9)7-11-10(12(17)18)6-14-8-15-11/h6,8-9H,1-3,5,7H2,(H,17,18)
InChIKeyVILMTZQWIBCAQN-UHFFFAOYSA-N
XLogP1.05
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-4-methylpyrimidine-5-carboxylic acid
CID 3156772
2-(Butylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66490403
4-Methyl-5-pyrimidinecarboxylic acid
CID 14922219
2-Cyclopropyl-4-methylpyrimidine-5-carboxylic acid
CID 22308493
2-(Dimethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 826981
2,4-Dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-Chloro-4-methylpyrimidine-5-carboxylic acid
CID 10487414
2-(Dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 10609785
2-(Cyclopropylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181649
2-Ethyl-4-methylpyrimidine-5-carboxylic acid
CID 52983504
2-(2-Ethoxyethyl)-4-methylpyrimidine-5-carboxylic acid
CID 106815162
2-(Azepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 24277401

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 102974291) is 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid is N#CCCN(Cc1ncncc1C(=O)O)C1CC1.
What is the InChIKey of 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is VILMTZQWIBCAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-4-1-5-16(9-2-3-9)7-11-10(12(17)18)6-14-8-15-11/h6,8-9H,1-3,5,7H2,(H,17,18).
What are the key properties of 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).