2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine

C19H21N9 — CID 130372384

IUPAC2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
SMILES[H]/N=C(\c1cc(N2CCN(c3ccncn3)CC2)ncn1)c1cc(N)ccc1N
InChIInChI=1S/C19H21N9/c20-13-1-2-15(21)14(9-13)19(22)16-10-18(26-12-24-16)28-7-5-27(6-8-28)17-3-4-23-11-25-17/h1-4,9-12,22H,5-8,20-21H2/b22-19-
InChIKeyADXJFOZVXGXPMH-QOCHGBHMSA-N
MW375.44 g/mol
LogP1.17
Rot. Bonds4

About 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine

2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine (PubChem CID 130372384) has the molecular formula C19H21N9 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
PubChem CID130372384
Molecular FormulaC19H21N9
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
SMILES[H]/N=C(\c1cc(N2CCN(c3ccncn3)CC2)ncn1)c1cc(N)ccc1N
InChIInChI=1S/C19H21N9/c20-13-1-2-15(21)14(9-13)19(22)16-10-18(26-12-24-16)28-7-5-27(6-8-28)17-3-4-23-11-25-17/h1-4,9-12,22H,5-8,20-21H2/b22-19-
InChIKeyADXJFOZVXGXPMH-QOCHGBHMSA-N
XLogP1.17
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
CID 144697138
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
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-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
4-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 123478180
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 144694587
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine?
The IUPAC name of 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine (CID 130372384) is 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine?
The canonical SMILES for 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine is [H]/N=C(\c1cc(N2CCN(c3ccncn3)CC2)ncn1)c1cc(N)ccc1N.
What is the InChIKey of 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine?
The InChIKey is ADXJFOZVXGXPMH-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H21N9/c20-13-1-2-15(21)14(9-13)19(22)16-10-18(26-12-24-16)28-7-5-27(6-8-28)17-3-4-23-11-25-17/h1-4,9-12,22H,5-8,20-21H2/b22-19-.
What are the key properties of 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine?
2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine has a molecular weight of 375.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine is sourced from PubChem (CID 130372384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).