4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol

C16H20N6O — CID 137229950

IUPAC4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
SMILES[H]/N=C(\c1cc(N2CCN(C)CC2)ncn1)c1cc(O)ccc1N
InChIInChI=1S/C16H20N6O/c1-21-4-6-22(7-5-21)15-9-14(19-10-20-15)16(18)12-8-11(23)2-3-13(12)17/h2-3,8-10,18,23H,4-7,17H2,1H3/b18-16-
InChIKeyMDQWFDSFDIGIDL-VLGSPTGOSA-N
MW312.38 g/mol
LogP0.93
Rot. Bonds3

About 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol

4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol (PubChem CID 137229950) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol.

Molecular Properties

Compound Name4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
PubChem CID137229950
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
SMILES[H]/N=C(\c1cc(N2CCN(C)CC2)ncn1)c1cc(O)ccc1N
InChIInChI=1S/C16H20N6O/c1-21-4-6-22(7-5-21)15-9-14(19-10-20-15)16(18)12-8-11(23)2-3-13(12)17/h2-3,8-10,18,23H,4-7,17H2,1H3/b18-16-
InChIKeyMDQWFDSFDIGIDL-VLGSPTGOSA-N
XLogP0.93
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
CID 130372384
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
4-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 123478180
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
CID 144697138

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol?
The IUPAC name of 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol (CID 137229950) is 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol.
What is the SMILES notation for 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol?
The canonical SMILES for 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol is [H]/N=C(\c1cc(N2CCN(C)CC2)ncn1)c1cc(O)ccc1N.
What is the InChIKey of 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol?
The InChIKey is MDQWFDSFDIGIDL-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H20N6O/c1-21-4-6-22(7-5-21)15-9-14(19-10-20-15)16(18)12-8-11(23)2-3-13(12)17/h2-3,8-10,18,23H,4-7,17H2,1H3/b18-16-.
What are the key properties of 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol?
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol has a molecular weight of 312.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol is sourced from PubChem (CID 137229950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).