5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine

C21H23ClN6 — CID 56946521

IUPAC5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C21H23ClN6/c1-27-11-13-28(14-12-27)18-9-7-17(8-10-18)25-21-23-15-19(22)20(26-21)24-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,23,24,25,26)
InChIKeyNNOANRYJMKRQIY-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.37
Rot. Bonds5

About 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 56946521) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID56946521
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C21H23ClN6/c1-27-11-13-28(14-12-27)18-9-7-17(8-10-18)25-21-23-15-19(22)20(26-21)24-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,23,24,25,26)
InChIKeyNNOANRYJMKRQIY-UHFFFAOYSA-N
XLogP4.37
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.37
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

(R)-5-Chloro-N2-(4-(4-methylpiperazin-1-yl)phenyl)-N4-((tetrahydrofuran-2-yl)methyl)pyrimidine-2,4-diamine
CID 90479825
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
Bisanilinopyrimidine, 9h
CID 70702155
Bisanilinopyrimidine, 9j
CID 70702157
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
2-Chloro-5-fluoro-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 1911255
5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163184841
5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine (CID 56946521) is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is NNOANRYJMKRQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-27-11-13-28(14-12-27)18-9-7-17(8-10-18)25-21-23-15-19(22)20(26-21)24-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,23,24,25,26).
What are the key properties of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 394.91 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 56946521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).