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

C22H24Cl2N6O — CID 118889394

IUPAC5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1Cl
InChIInChI=1S/C22H24Cl2N6O/c1-29-9-11-30(12-10-29)17-6-3-15(4-7-17)27-22-25-14-19(24)21(28-22)26-16-5-8-18(23)20(13-16)31-2/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyGEHDLOHKZVFIBO-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.03
Rot. Bonds6

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

5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118889394) has the molecular formula C22H24Cl2N6O and a molecular weight of 459.38 g/mol. Its IUPAC name is 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID118889394
Molecular FormulaC22H24Cl2N6O
Molecular Weight459.38 g/mol
Exact Mass458.14
IUPAC Name5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1Cl
InChIInChI=1S/C22H24Cl2N6O/c1-29-9-11-30(12-10-29)17-6-3-15(4-7-17)27-22-25-14-19(24)21(28-22)26-16-5-8-18(23)20(13-16)31-2/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyGEHDLOHKZVFIBO-UHFFFAOYSA-N
XLogP5.03
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118889394) is 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1Cl.
What is the InChIKey of 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GEHDLOHKZVFIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O/c1-29-9-11-30(12-10-29)17-6-3-15(4-7-17)27-22-25-14-19(24)21(28-22)26-16-5-8-18(23)20(13-16)31-2/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 459.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118889394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).