N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine

C21H22ClN3O2 — CID 139015930

IUPACN-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)ncn1
InChIInChI=1S/C21H22ClN3O2/c1-14-4-6-19(8-15(14)2)27-20-7-5-17(22)9-16(20)11-23-21-10-18(12-26-3)24-13-25-21/h4-10,13H,11-12H2,1-3H3,(H,23,24,25)
InChIKeyLJDGXSSTJHSMOK-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.30
Rot. Bonds7

About N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine

N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 139015930) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID139015930
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)ncn1
InChIInChI=1S/C21H22ClN3O2/c1-14-4-6-19(8-15(14)2)27-20-7-5-17(22)9-16(20)11-23-21-10-18(12-26-3)24-13-25-21/h4-10,13H,11-12H2,1-3H3,(H,23,24,25)
InChIKeyLJDGXSSTJHSMOK-UHFFFAOYSA-N
XLogP5.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-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

1-[5-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114857626
N-[[5-chloro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169862
1-[4-chloro-2-(3,4-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 44562943
N-[[5-chloro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]methyl]-2-methoxyethanamine
CID 114856955
6-(methoxymethyl)-N-[(5-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
CID 138018974
4-N-[(2-methoxy-5-methylphenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 115265493
N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 114856111
1-[5-chloro-2-[3-(methoxymethyl)phenoxy]phenyl]-N-methylmethanamine
CID 114857389
6-(methoxymethyl)-N-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 167965936
4-chloro-1-(chloromethyl)-2-(3,4-dimethylphenoxy)benzene
CID 114846964
6-(3,4-dimethylphenoxy)-N-ethylpyrimidin-4-amine
CID 80863903
2-tert-butyl-N-[(4-chloro-2-methoxyphenyl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133401633

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 139015930) is N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)ncn1.
What is the InChIKey of N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is LJDGXSSTJHSMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-4-6-19(8-15(14)2)27-20-7-5-17(22)9-16(20)11-23-21-10-18(12-26-3)24-13-25-21/h4-10,13H,11-12H2,1-3H3,(H,23,24,25).
What are the key properties of N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine?
N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 383.88 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3,4-dimethylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 139015930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).