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

C22H26N6 — CID 112901856

IUPAC2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nccc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C22H26N6/c1-17-5-3-4-6-20(17)25-22-23-12-11-21(26-22)24-18-7-9-19(10-8-18)28-15-13-27(2)14-16-28/h3-12H,13-16H2,1-2H3,(H2,23,24,25,26)
InChIKeyGBHKQEUIHRLTEI-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.02
Rot. Bonds5

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

2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112901856) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112901856
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nccc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C22H26N6/c1-17-5-3-4-6-20(17)25-22-23-12-11-21(26-22)24-18-7-9-19(10-8-18)28-15-13-27(2)14-16-28/h3-12H,13-16H2,1-2H3,(H2,23,24,25,26)
InChIKeyGBHKQEUIHRLTEI-UHFFFAOYSA-N
XLogP4.02
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.02
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

4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
2-N-(2-methoxyphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904592
4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 162206883
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884090
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
bis(2-N-(2-methylphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine);bis(2-N-(3-methylphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine)
CID 158640919
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904547

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112901856) is 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1ccccc1Nc1nccc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GBHKQEUIHRLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-17-5-3-4-6-20(17)25-22-23-12-11-21(26-22)24-18-7-9-19(10-8-18)28-15-13-27(2)14-16-28/h3-12H,13-16H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 374.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112901856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).