4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid

C13H14N4O3 — CID 118002770

IUPAC4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2ncnc(N)c2C(=O)O)cc1
InChIInChI=1S/C13H14N4O3/c1-20-9-4-2-8(3-5-9)6-15-12-10(13(18)19)11(14)16-7-17-12/h2-5,7H,6H2,1H3,(H,18,19)(H3,14,15,16,17)
InChIKeyKTKMIOIICFSEMY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.38
Rot. Bonds5

About 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid

4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid (PubChem CID 118002770) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
PubChem CID118002770
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2ncnc(N)c2C(=O)O)cc1
InChIInChI=1S/C13H14N4O3/c1-20-9-4-2-8(3-5-9)6-15-12-10(13(18)19)11(14)16-7-17-12/h2-5,7H,6H2,1H3,(H,18,19)(H3,14,15,16,17)
InChIKeyKTKMIOIICFSEMY-UHFFFAOYSA-N
XLogP1.38
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19142653
3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 134445929
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
6-(4-bromophenoxy)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142658
5-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 89346524
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142538
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
4-N-(2-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142555
N'-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19142591

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid (CID 118002770) is 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid is COc1ccc(CNc2ncnc(N)c2C(=O)O)cc1.
What is the InChIKey of 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is KTKMIOIICFSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-20-9-4-2-8(3-5-9)6-15-12-10(13(18)19)11(14)16-7-17-12/h2-5,7H,6H2,1H3,(H,18,19)(H3,14,15,16,17).
What are the key properties of 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118002770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).