4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C25H30ClN5O — CID 147825939

IUPAC4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(OC)c1
InChIInChI=1S/C25H30ClN5O/c1-4-19-17-27-25(29-23(19)15-18-5-10-22(26)24(16-18)32-3)28-20-6-8-21(9-7-20)31-13-11-30(2)12-14-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29)
InChIKeyHQDOVIBAXDBUHP-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.79
Rot. Bonds7

About 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 147825939) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID147825939
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(OC)c1
InChIInChI=1S/C25H30ClN5O/c1-4-19-17-27-25(29-23(19)15-18-5-10-22(26)24(16-18)32-3)28-20-6-8-21(9-7-20)31-13-11-30(2)12-14-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29)
InChIKeyHQDOVIBAXDBUHP-UHFFFAOYSA-N
XLogP4.79
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine
CID 147510269
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 152845460
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 160585567
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
CID 169085677
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 164960739
5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 123156557
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 147825939) is 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(OC)c1.
What is the InChIKey of 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is HQDOVIBAXDBUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-4-19-17-27-25(29-23(19)15-18-5-10-22(26)24(16-18)32-3)28-20-6-8-21(9-7-20)31-13-11-30(2)12-14-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 452.00 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 147825939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).