6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid

C10H8N6O2 — CID 163786189

IUPAC6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid
SMILESC=Nc1cc(Nc2cc(C(=O)O)ncn2)ncn1
InChIInChI=1S/C10H8N6O2/c1-11-7-3-9(15-5-13-7)16-8-2-6(10(17)18)12-4-14-8/h2-5H,1H2,(H,17,18)(H,12,13,14,15,16)
InChIKeyMSTLTYXTHLOWSD-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.04
Rot. Bonds4

About 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid

6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid (PubChem CID 163786189) has the molecular formula C10H8N6O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid
PubChem CID163786189
Molecular FormulaC10H8N6O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid
SMILESC=Nc1cc(Nc2cc(C(=O)O)ncn2)ncn1
InChIInChI=1S/C10H8N6O2/c1-11-7-3-9(15-5-13-7)16-8-2-6(10(17)18)12-4-14-8/h2-5H,1H2,(H,17,18)(H,12,13,14,15,16)
InChIKeyMSTLTYXTHLOWSD-UHFFFAOYSA-N
XLogP1.04
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-hydroxyanilino)pyrimidine-4-carboxylic acid
CID 68554703
6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid
CID 82306129
pyrimidine-4,6-dicarboxylic acid;dihydrate
CID 139151595
6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid
CID 131142279
6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-4-carboxylic acid
CID 165146859
6-aminopyrimidine-4-carboxylic acid;sulfuric acid
CID 138393811
6-methoxypyrimidine-4-carboxylic acid
CID 3300297
6-propan-2-ylpyrimidine-4-carboxylic acid
CID 83815903
6-anilino-N-pyridin-4-ylpyrimidine-4-carboxamide
CID 167762854
6-anilino-N-cyclopentylpyrimidine-4-carboxamide
CID 109341462
[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
6-(3,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355806

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid (CID 163786189) is 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid is C=Nc1cc(Nc2cc(C(=O)O)ncn2)ncn1.
What is the InChIKey of 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is MSTLTYXTHLOWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O2/c1-11-7-3-9(15-5-13-7)16-8-2-6(10(17)18)12-4-14-8/h2-5H,1H2,(H,17,18)(H,12,13,14,15,16).
What are the key properties of 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid?
6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 163786189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).