2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline

C19H26N6O — CID 144694870

IUPAC2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(CC)[C@@H](C)C2)ncn1)c1cc(OC)ccc1N
InChIInChI=1S/C19H26N6O/c1-4-24-7-8-25(11-13(24)2)18-10-17(22-12-23-18)19(21)15-9-14(26-3)5-6-16(15)20/h5-6,9-10,12-13,21H,4,7-8,11,20H2,1-3H3/b21-19-/t13-/m0/s1
InChIKeyPAZFIGRKZWCDON-OMEIHDDLSA-N
MW354.46 g/mol
LogP2.01
Rot. Bonds5

About 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline

2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline (PubChem CID 144694870) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
PubChem CID144694870
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(CC)[C@@H](C)C2)ncn1)c1cc(OC)ccc1N
InChIInChI=1S/C19H26N6O/c1-4-24-7-8-25(11-13(24)2)18-10-17(22-12-23-18)19(21)15-9-14(26-3)5-6-16(15)20/h5-6,9-10,12-13,21H,4,7-8,11,20H2,1-3H3/b21-19-/t13-/m0/s1
InChIKeyPAZFIGRKZWCDON-OMEIHDDLSA-N
XLogP2.01
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
[(3S)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130372429
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
2-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline?
The IUPAC name of 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline (CID 144694870) is 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline.
What is the SMILES notation for 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline?
The canonical SMILES for 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline is [H]/N=C(\c1cc(N2CCN(CC)[C@@H](C)C2)ncn1)c1cc(OC)ccc1N.
What is the InChIKey of 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline?
The InChIKey is PAZFIGRKZWCDON-OMEIHDDLSA-N. The full InChI is InChI=1S/C19H26N6O/c1-4-24-7-8-25(11-13(24)2)18-10-17(22-12-23-18)19(21)15-9-14(26-3)5-6-16(15)20/h5-6,9-10,12-13,21H,4,7-8,11,20H2,1-3H3/b21-19-/t13-/m0/s1.
What are the key properties of 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline?
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline has a molecular weight of 354.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline is sourced from PubChem (CID 144694870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).