4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid

C15H18N4O2 — CID 72896444

IUPAC4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCN(C)Cc1cccc(CNc2ncncc2C(=O)O)c1
InChIInChI=1S/C15H18N4O2/c1-19(2)9-12-5-3-4-11(6-12)7-17-14-13(15(20)21)8-16-10-18-14/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyDAGPQPPXTIUGJG-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.85
Rot. Bonds6

About 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid

4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 72896444) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID72896444
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCN(C)Cc1cccc(CNc2ncncc2C(=O)O)c1
InChIInChI=1S/C15H18N4O2/c1-19(2)9-12-5-3-4-11(6-12)7-17-14-13(15(20)21)8-16-10-18-14/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyDAGPQPPXTIUGJG-UHFFFAOYSA-N
XLogP1.85
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 72896444) is 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid is CN(C)Cc1cccc(CNc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is DAGPQPPXTIUGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-19(2)9-12-5-3-4-11(6-12)7-17-14-13(15(20)21)8-16-10-18-14/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)(H,16,17,18).
What are the key properties of 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 286.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(dimethylamino)methyl]phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72896444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).