5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C15H22N4O2 — CID 62088482

IUPAC5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)CN(CCC#N)c1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C15H22N4O2/c1-10(2)9-19(7-5-6-16)12-8-17-14(11(3)4)18-13(12)15(20)21/h8,10-11H,5,7,9H2,1-4H3,(H,20,21)
InChIKeyNHMNWKMQPPKTTI-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.67
Rot. Bonds7

About 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62088482) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62088482
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)CN(CCC#N)c1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C15H22N4O2/c1-10(2)9-19(7-5-6-16)12-8-17-14(11(3)4)18-13(12)15(20)21/h8,10-11H,5,7,9H2,1-4H3,(H,20,21)
InChIKeyNHMNWKMQPPKTTI-UHFFFAOYSA-N
XLogP2.67
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62088482) is 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)CN(CCC#N)c1cnc(C(C)C)nc1C(=O)O.
What is the InChIKey of 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is NHMNWKMQPPKTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10(2)9-19(7-5-6-16)12-8-17-14(11(3)4)18-13(12)15(20)21/h8,10-11H,5,7,9H2,1-4H3,(H,20,21).
What are the key properties of 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62088482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).