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

C25H30ClN5O — CID 152845460

IUPAC4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCOc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl
InChIInChI=1S/C25H30ClN5O/c1-4-32-24-16-19(5-10-22(24)26)15-23-18(2)17-27-25(29-23)28-20-6-8-21(9-7-20)31-13-11-30(3)12-14-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29)
InChIKeyTTYLLXHRDIHDHL-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.92
Rot. Bonds7

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

4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 152845460) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID152845460
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCOc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl
InChIInChI=1S/C25H30ClN5O/c1-4-32-24-16-19(5-10-22(24)26)15-23-18(2)17-27-25(29-23)28-20-6-8-21(9-7-20)31-13-11-30(3)12-14-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29)
InChIKeyTTYLLXHRDIHDHL-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147825939
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 164960739
ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 157421049
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
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
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
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 152845460) is 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCOc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is TTYLLXHRDIHDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-4-32-24-16-19(5-10-22(24)26)15-23-18(2)17-27-25(29-23)28-20-6-8-21(9-7-20)31-13-11-30(3)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-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 452.00 g/mol, XLogP of 4.92, 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-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 152845460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).