6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H29ClN6 — CID 66637339

IUPAC6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc(N)c2C)cc(C)c1Cl
InChIInChI=1S/C24H29ClN6/c1-15-13-18(14-16(2)21(15)25)22-17(3)23(26)29-24(28-22)27-19-5-7-20(8-6-19)31-11-9-30(4)10-12-31/h5-8,13-14H,9-12H2,1-4H3,(H3,26,27,28,29)
InChIKeyJHOSEFLNPMDYEJ-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.80
Rot. Bonds4

About 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 66637339) has the molecular formula C24H29ClN6 and a molecular weight of 436.99 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID66637339
Molecular FormulaC24H29ClN6
Molecular Weight436.99 g/mol
Exact Mass436.21
IUPAC Name6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc(N)c2C)cc(C)c1Cl
InChIInChI=1S/C24H29ClN6/c1-15-13-18(14-16(2)21(15)25)22-17(3)23(26)29-24(28-22)27-19-5-7-20(8-6-19)31-11-9-30(4)10-12-31/h5-8,13-14H,9-12H2,1-4H3,(H3,26,27,28,29)
InChIKeyJHOSEFLNPMDYEJ-UHFFFAOYSA-N
XLogP4.80
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.80
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-tert-butyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112924707
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771850
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
8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine
CID 126600120
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90720494
[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 68860717
4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112927535
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 66637339) is 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc(N)c2C)cc(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JHOSEFLNPMDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6/c1-15-13-18(14-16(2)21(15)25)22-17(3)23(26)29-24(28-22)27-19-5-7-20(8-6-19)31-11-9-30(4)10-12-31/h5-8,13-14H,9-12H2,1-4H3,(H3,26,27,28,29).
What are the key properties of 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 436.99 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66637339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).