4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

C22H25ClN6O — CID 16722831

IUPAC4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C)ccc1Cl
InChIInChI=1S/C22H25ClN6O/c1-15-14-25-22(28-21(15)26-17-5-8-19(23)20(13-17)30-2)27-16-3-6-18(7-4-16)29-11-9-24-10-12-29/h3-8,13-14,24H,9-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyHFNKGTWZMDUXRJ-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.34
Rot. Bonds6

About 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 16722831) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID16722831
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C)ccc1Cl
InChIInChI=1S/C22H25ClN6O/c1-15-14-25-22(28-21(15)26-17-5-8-19(23)20(13-17)30-2)27-16-3-6-18(7-4-16)29-11-9-24-10-12-29/h3-8,13-14,24H,9-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyHFNKGTWZMDUXRJ-UHFFFAOYSA-N
XLogP4.34
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.34
H-Bond Donors ≤ 53
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 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (CID 16722831) is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C)ccc1Cl.
What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HFNKGTWZMDUXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-15-14-25-22(28-21(15)26-17-5-8-19(23)20(13-17)30-2)27-16-3-6-18(7-4-16)29-11-9-24-10-12-29/h3-8,13-14,24H,9-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 424.94 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 16722831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).