(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride

C19H18ClF3N4O — CID 140584015

IUPAC(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
SMILESCl.N[C@@H](CNc1cc(-c2cccc(OC(F)(F)F)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H17F3N4O.ClH/c20-19(21,22)27-15-8-4-7-14(9-15)17-10-18(26-12-25-17)24-11-16(23)13-5-2-1-3-6-13;/h1-10,12,16H,11,23H2,(H,24,25,26);1H/t16-;/m0./s1
InChIKeyUUTULYVYLKFTME-NTISSMGPSA-N
MW410.83 g/mol
LogP4.58
Rot. Bonds6

About (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride

(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 140584015) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
PubChem CID140584015
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
SMILESCl.N[C@@H](CNc1cc(-c2cccc(OC(F)(F)F)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H17F3N4O.ClH/c20-19(21,22)27-15-8-4-7-14(9-15)17-10-18(26-12-25-17)24-11-16(23)13-5-2-1-3-6-13;/h1-10,12,16H,11,23H2,(H,24,25,26);1H/t16-;/m0./s1
InChIKeyUUTULYVYLKFTME-NTISSMGPSA-N
XLogP4.58
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 75602509
(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51036596
N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
CID 140584023
(1R)-N'-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038074
1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 75602758
(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 67967770
(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-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336

Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride (CID 140584015) is (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride is Cl.N[C@@H](CNc1cc(-c2cccc(OC(F)(F)F)c2)ncn1)c1ccccc1.
What is the InChIKey of (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is UUTULYVYLKFTME-NTISSMGPSA-N. The full InChI is InChI=1S/C19H17F3N4O.ClH/c20-19(21,22)27-15-8-4-7-14(9-15)17-10-18(26-12-25-17)24-11-16(23)13-5-2-1-3-6-13;/h1-10,12,16H,11,23H2,(H,24,25,26);1H/t16-;/m0./s1.
What are the key properties of (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride?
(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 410.83 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 140584015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).