(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine

C19H16ClF3N4O — CID 51035989

IUPAC(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H16ClF3N4O/c20-14-8-13(6-7-17(14)28-19(21,22)23)16-9-18(27-11-26-16)25-10-15(24)12-4-2-1-3-5-12/h1-9,11,15H,10,24H2,(H,25,26,27)/t15-/m0/s1
InChIKeyBCBOTGRBCFBYGY-HNNXBMFYSA-N
MW408.81 g/mol
LogP4.81
Rot. Bonds6

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

(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine (PubChem CID 51035989) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
PubChem CID51035989
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H16ClF3N4O/c20-14-8-13(6-7-17(14)28-19(21,22)23)16-9-18(27-11-26-16)25-10-15(24)12-4-2-1-3-5-12/h1-9,11,15H,10,24H2,(H,25,26,27)/t15-/m0/s1
InChIKeyBCBOTGRBCFBYGY-HNNXBMFYSA-N
XLogP4.81
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine (CID 51035989) is (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine is N[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1)c1ccccc1.
What is the InChIKey of (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The InChIKey is BCBOTGRBCFBYGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c20-14-8-13(6-7-17(14)28-19(21,22)23)16-9-18(27-11-26-16)25-10-15(24)12-4-2-1-3-5-12/h1-9,11,15H,10,24H2,(H,25,26,27)/t15-/m0/s1.
What are the key properties of (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine has a molecular weight of 408.81 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 51035989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).