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

C22H25ClN6 — CID 155665807

IUPAC5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C22H25ClN6/c1-16-5-3-4-6-20(16)26-21-19(23)15-24-22(27-21)25-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H2,24,25,26,27)
InChIKeyJQAXXTRYINBWBD-UHFFFAOYSA-N
MW408.94 g/mol
LogP4.68
Rot. Bonds5

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

5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155665807) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID155665807
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C22H25ClN6/c1-16-5-3-4-6-20(16)26-21-19(23)15-24-22(27-21)25-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H2,24,25,26,27)
InChIKeyJQAXXTRYINBWBD-UHFFFAOYSA-N
XLogP4.68
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 54.68
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 214347
Rilpivirine
CID 6451164
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Dubermatinib
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5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
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
CID 44453784
Bisanilinopyrimidine, 6g
CID 70702138
JNJ525 TFA salt
CID 124222736

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 155665807) is 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JQAXXTRYINBWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-16-5-3-4-6-20(16)26-21-19(23)15-24-22(27-21)25-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 408.94 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).