4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid

C14H12N4O2 — CID 102974357

IUPAC4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncncc1C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H12N4O2/c1-18(11-4-2-3-10(5-11)6-15)8-13-12(14(19)20)7-16-9-17-13/h2-5,7,9H,8H2,1H3,(H,19,20)
InChIKeyDTVDNNYMDNFBRN-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.68
Rot. Bonds4

About 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid

4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974357) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974357
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncncc1C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H12N4O2/c1-18(11-4-2-3-10(5-11)6-15)8-13-12(14(19)20)7-16-9-17-13/h2-5,7,9H,8H2,1H3,(H,19,20)
InChIKeyDTVDNNYMDNFBRN-UHFFFAOYSA-N
XLogP1.68
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240146
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62981695
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
CID 62981339
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974377
4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974411
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974227
2-(3-cyano-N-methylanilino)-3-fluoropyridine-4-carboxylic acid
CID 105382290
3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl-methylamino]benzonitrile
CID 62983506
2-[(3-hydroxy-N-methylanilino)methyl]pyridine-3-carboxylic acid
CID 114198841

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid (CID 102974357) is 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid is CN(Cc1ncncc1C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is DTVDNNYMDNFBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-18(11-4-2-3-10(5-11)6-15)8-13-12(14(19)20)7-16-9-17-13/h2-5,7,9H,8H2,1H3,(H,19,20).
What are the key properties of 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).