2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C16H22N6 — CID 91394496

IUPAC2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(N)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H22N6/c1-12-11-13(19-16-18-6-5-15(17)20-16)3-4-14(12)22-9-7-21(2)8-10-22/h3-6,11H,7-10H2,1-2H3,(H3,17,18,19,20)
InChIKeyOOIQPCAUBNNCOF-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.86
Rot. Bonds3

About 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 91394496) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID91394496
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nccc(N)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H22N6/c1-12-11-13(19-16-18-6-5-15(17)20-16)3-4-14(12)22-9-7-21(2)8-10-22/h3-6,11H,7-10H2,1-2H3,(H3,17,18,19,20)
InChIKeyOOIQPCAUBNNCOF-UHFFFAOYSA-N
XLogP1.86
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine
CID 147892582
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol
CID 176715237
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane
CID 176715236
2-N-(3-ethyl-4-methylphenyl)pyrimidine-2,4-diamine
CID 114250637
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine
CID 165389483
2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 116796160
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 91394496) is 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2nccc(N)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OOIQPCAUBNNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-12-11-13(19-16-18-6-5-15(17)20-16)3-4-14(12)22-9-7-21(2)8-10-22/h3-6,11H,7-10H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 298.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91394496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).