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

C24H29ClN6O — CID 118889402

IUPAC4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC)c1
InChIInChI=1S/C24H29ClN6O/c1-4-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)32-3)28-18-5-8-20(9-6-18)31-13-11-30(2)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyAKILRUQMGMEZGJ-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.94
Rot. Bonds7

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

4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118889402) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID118889402
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Name4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC)c1
InChIInChI=1S/C24H29ClN6O/c1-4-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)32-3)28-18-5-8-20(9-6-18)31-13-11-30(2)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyAKILRUQMGMEZGJ-UHFFFAOYSA-N
XLogP4.94
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.94
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-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118889402) is 4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC)c1.
What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is AKILRUQMGMEZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-4-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)32-3)28-18-5-8-20(9-6-18)31-13-11-30(2)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-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(4-chloro-3-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 452.99 g/mol, XLogP of 4.94, 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-methoxyphenyl)-5-ethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118889402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).