N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride

C18H17Cl3N4 — CID 140584023

IUPACN'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
SMILESCl.NC(CNc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1
InChIInChI=1S/C18H16Cl2N4.ClH/c19-14-7-6-13(8-15(14)20)17-9-18(24-11-23-17)22-10-16(21)12-4-2-1-3-5-12;/h1-9,11,16H,10,21H2,(H,22,23,24);1H
InChIKeyXGTIDXPBUSCEHL-UHFFFAOYSA-N
MW395.72 g/mol
LogP4.98
Rot. Bonds5

About N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride

N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride (PubChem CID 140584023) has the molecular formula C18H17Cl3N4 and a molecular weight of 395.72 g/mol. Its IUPAC name is N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
PubChem CID140584023
Molecular FormulaC18H17Cl3N4
Molecular Weight395.72 g/mol
Exact Mass394.05
IUPAC NameN'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
SMILESCl.NC(CNc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1
InChIInChI=1S/C18H16Cl2N4.ClH/c19-14-7-6-13(8-15(14)20)17-9-18(24-11-23-17)22-10-16(21)12-4-2-1-3-5-12;/h1-9,11,16H,10,21H2,(H,22,23,24);1H
InChIKeyXGTIDXPBUSCEHL-UHFFFAOYSA-N
XLogP4.98
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N'-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038074
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 75602758
(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
CID 140584015
(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 67967770
1-[4-[6-[(2-amino-2-phenylethyl)amino]pyrimidin-4-yl]-2-fluorophenyl]ethanol
CID 75603265
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 75602509
(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038073
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
CID 51037025
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(2,6-difluorophenyl)ethane-1,2-diamine
CID 51038751
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride (CID 140584023) is N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride is Cl.NC(CNc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1.
What is the InChIKey of N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride?
The InChIKey is XGTIDXPBUSCEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4.ClH/c19-14-7-6-13(8-15(14)20)17-9-18(24-11-23-17)22-10-16(21)12-4-2-1-3-5-12;/h1-9,11,16H,10,21H2,(H,22,23,24);1H.
What are the key properties of N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride?
N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride has a molecular weight of 395.72 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 140584023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).