5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine

C23H27ClN6 — CID 155665808

IUPAC5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2)CC1
InChIInChI=1S/C23H27ClN6/c1-3-29-12-14-30(15-13-29)19-10-8-18(9-11-19)26-23-25-16-20(24)22(28-23)27-21-7-5-4-6-17(21)2/h4-11,16H,3,12-15H2,1-2H3,(H2,25,26,27,28)
InChIKeyZOXAHJDWPZAVSF-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.07
Rot. Bonds6

About 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 155665808) has the molecular formula C23H27ClN6 and a molecular weight of 422.96 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
PubChem CID155665808
Molecular FormulaC23H27ClN6
Molecular Weight422.96 g/mol
Exact Mass422.20
IUPAC Name5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2)CC1
InChIInChI=1S/C23H27ClN6/c1-3-29-12-14-30(15-13-29)19-10-8-18(9-11-19)26-23-25-16-20(24)22(28-23)27-21-7-5-4-6-17(21)2/h4-11,16H,3,12-15H2,1-2H3,(H2,25,26,27,28)
InChIKeyZOXAHJDWPZAVSF-UHFFFAOYSA-N
XLogP5.07
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.07
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

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CID 156768862
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2-phenyl-N-(pyridin-4-yl)quinazolin-4-amine
CID 6456587
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
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Bisanilinopyrimidine, 6g
CID 70702138
JNJ525 TFA salt
CID 124222736

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine (CID 155665808) is 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZOXAHJDWPZAVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6/c1-3-29-12-14-30(15-13-29)19-10-8-18(9-11-19)26-23-25-16-20(24)22(28-23)27-21-7-5-4-6-17(21)2/h4-11,16H,3,12-15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 422.96 g/mol, XLogP of 5.07, 6 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-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155665808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).