methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline

C22H27N7OS — CID 144697138

IUPACmethanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
SMILESCO.[H]/N=C(\c1cc(N2CCN(SC)CC2)ncn1)c1cc(-c2cccnc2)ccc1N
InChIInChI=1S/C21H23N7S.CH4O/c1-29-28-9-7-27(8-10-28)20-12-19(25-14-26-20)21(23)17-11-15(4-5-18(17)22)16-3-2-6-24-13-16;1-2/h2-6,11-14,23H,7-10,22H2,1H3;2H,1H3/b23-21-;
InChIKeyYGRIGPBTNWSTRN-VZXGSGAOSA-N
MW437.57 g/mol
LogP2.55
Rot. Bonds5

About methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline

methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline (PubChem CID 144697138) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline.

Molecular Properties

Compound Namemethanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
PubChem CID144697138
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Namemethanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
SMILESCO.[H]/N=C(\c1cc(N2CCN(SC)CC2)ncn1)c1cc(-c2cccnc2)ccc1N
InChIInChI=1S/C21H23N7S.CH4O/c1-29-28-9-7-27(8-10-28)20-12-19(25-14-26-20)21(23)17-11-15(4-5-18(17)22)16-3-2-6-24-13-16;1-2/h2-6,11-14,23H,7-10,22H2,1H3;2H,1H3/b23-21-;
InChIKeyYGRIGPBTNWSTRN-VZXGSGAOSA-N
XLogP2.55
TPSA115.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.55
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
CID 130372384
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 144694587
4-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 123478180
4-[6-[2-amino-5-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperazin-2-one
CID 144697097
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-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-[(2R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(5-methoxypyrazin-2-yl)aniline
CID 144694480
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073

Frequently Asked Questions

What is the IUPAC name of methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline?
The IUPAC name of methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline (CID 144697138) is methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline.
What is the SMILES notation for methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline?
The canonical SMILES for methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline is CO.[H]/N=C(\c1cc(N2CCN(SC)CC2)ncn1)c1cc(-c2cccnc2)ccc1N.
What is the InChIKey of methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline?
The InChIKey is YGRIGPBTNWSTRN-VZXGSGAOSA-N. The full InChI is InChI=1S/C21H23N7S.CH4O/c1-29-28-9-7-27(8-10-28)20-12-19(25-14-26-20)21(23)17-11-15(4-5-18(17)22)16-3-2-6-24-13-16;1-2/h2-6,11-14,23H,7-10,22H2,1H3;2H,1H3/b23-21-;.
What are the key properties of methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline?
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline has a molecular weight of 437.57 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline is sourced from PubChem (CID 144697138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).