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

C24H29ClN6O — CID 118889450

IUPAC4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl
InChIInChI=1S/C24H29ClN6O/c1-4-32-22-15-19(7-10-21(22)25)27-23-17(2)16-26-24(29-23)28-18-5-8-20(9-6-18)31-13-11-30(3)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyQTCDZETZWGLNQO-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.08
Rot. Bonds7

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

4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118889450) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID118889450
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Name4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl
InChIInChI=1S/C24H29ClN6O/c1-4-32-22-15-19(7-10-21(22)25)27-23-17(2)16-26-24(29-23)28-18-5-8-20(9-6-18)31-13-11-30(3)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyQTCDZETZWGLNQO-UHFFFAOYSA-N
XLogP5.08
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.08
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 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118889450) is 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.
What is the InChIKey of 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QTCDZETZWGLNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-4-32-22-15-19(7-10-21(22)25)27-23-17(2)16-26-24(29-23)28-18-5-8-20(9-6-18)31-13-11-30(3)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 452.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-ethoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118889450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).