2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine

C14H14Cl3N5 — CID 176979189

IUPAC2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine
SMILESC/N=C/c1nc(Cl)nc(NC(C)c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C14H14Cl3N5/c1-7(9-4-3-8(15)5-10(9)16)20-13-12(18)11(6-19-2)21-14(17)22-13/h3-7H,18H2,1-2H3,(H,20,21,22)/b19-6+
InChIKeyKXDWABGWGOPXHP-KPSZGOFPSA-N
MW358.66 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine

2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine (PubChem CID 176979189) has the molecular formula C14H14Cl3N5 and a molecular weight of 358.66 g/mol. Its IUPAC name is 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine
PubChem CID176979189
Molecular FormulaC14H14Cl3N5
Molecular Weight358.66 g/mol
Exact Mass357.03
IUPAC Name2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine
SMILESC/N=C/c1nc(Cl)nc(NC(C)c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C14H14Cl3N5/c1-7(9-4-3-8(15)5-10(9)16)20-13-12(18)11(6-19-2)21-14(17)22-13/h3-7H,18H2,1-2H3,(H,20,21,22)/b19-6+
InChIKeyKXDWABGWGOPXHP-KPSZGOFPSA-N
XLogP4.24
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazin-5-amine
CID 81037751
5-chloro-4-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 164838647
4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80765341
2-N-[1-(2,4-dichlorophenyl)ethyl]pyrazine-2,6-diamine
CID 80646859
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-amine
CID 176979256
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 167565538
4-N-[1-(2,4-dichlorophenyl)ethyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80932264
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
6-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62869021
6-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 62481913
N-[1-(2,4-dichlorophenyl)ethyl]-3,5-difluoropyridin-2-amine
CID 112675534
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine (CID 176979189) is 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine is C/N=C/c1nc(Cl)nc(NC(C)c2ccc(Cl)cc2Cl)c1N.
What is the InChIKey of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine?
The InChIKey is KXDWABGWGOPXHP-KPSZGOFPSA-N. The full InChI is InChI=1S/C14H14Cl3N5/c1-7(9-4-3-8(15)5-10(9)16)20-13-12(18)11(6-19-2)21-14(17)22-13/h3-7H,18H2,1-2H3,(H,20,21,22)/b19-6+.
What are the key properties of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine?
2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine has a molecular weight of 358.66 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-6-(methyliminomethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 176979189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).