1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine

C19H17F3N4S — CID 75602758

IUPAC1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1
InChIInChI=1S/C19H17F3N4S/c20-19(21,22)27-15-8-6-14(7-9-15)17-10-18(26-12-25-17)24-11-16(23)13-4-2-1-3-5-13/h1-10,12,16H,11,23H2,(H,24,25,26)
InChIKeyPEQNLTFYKGHBNQ-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.87
Rot. Bonds6

About 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine

1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 75602758) has the molecular formula C19H17F3N4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID75602758
Molecular FormulaC19H17F3N4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1
InChIInChI=1S/C19H17F3N4S/c20-19(21,22)27-15-8-6-14(7-9-15)17-10-18(26-12-25-17)24-11-16(23)13-4-2-1-3-5-13/h1-10,12,16H,11,23H2,(H,24,25,26)
InChIKeyPEQNLTFYKGHBNQ-UHFFFAOYSA-N
XLogP4.87
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N'-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038074
N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
CID 140584023
(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
CID 140584015
(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-(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
1-phenyl-2-[[6-(4-propan-2-ylsulfanylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963319
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
ethane;[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methanamine
CID 144826439
(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51036596
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51037648

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 75602758) is 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine is NC(CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1.
What is the InChIKey of 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is PEQNLTFYKGHBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4S/c20-19(21,22)27-15-8-6-14(7-9-15)17-10-18(26-12-25-17)24-11-16(23)13-4-2-1-3-5-13/h1-10,12,16H,11,23H2,(H,24,25,26).
What are the key properties of 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 390.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 75602758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).