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

C23H26Cl2N6O — CID 118889581

IUPAC5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1Cl
InChIInChI=1S/C23H26Cl2N6O/c1-3-32-21-14-17(6-9-19(21)24)27-22-20(25)15-26-23(29-22)28-16-4-7-18(8-5-16)31-12-10-30(2)11-13-31/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyJOIBEIHYAUGNEW-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.42
Rot. Bonds7

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

5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118889581) has the molecular formula C23H26Cl2N6O and a molecular weight of 473.41 g/mol. Its IUPAC name is 5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID118889581
Molecular FormulaC23H26Cl2N6O
Molecular Weight473.41 g/mol
Exact Mass472.15
IUPAC Name5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1Cl
InChIInChI=1S/C23H26Cl2N6O/c1-3-32-21-14-17(6-9-19(21)24)27-22-20(25)15-26-23(29-22)28-16-4-7-18(8-5-16)31-12-10-30(2)11-13-31/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyJOIBEIHYAUGNEW-UHFFFAOYSA-N
XLogP5.42
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.42
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-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118889581) is 5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-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-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCOc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1Cl.
What is the InChIKey of 5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JOIBEIHYAUGNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O/c1-3-32-21-14-17(6-9-19(21)24)27-22-20(25)15-26-23(29-22)28-16-4-7-18(8-5-16)31-12-10-30(2)11-13-31/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(4-chloro-3-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 473.41 g/mol, XLogP of 5.42, 7 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-ethoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118889581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).