(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine

C21H17F3N4OS — CID 51036596

IUPAC(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2cc3cc(OC(F)(F)F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C21H17F3N4OS/c22-21(23,24)29-15-6-7-18-14(8-15)9-19(30-18)17-10-20(28-12-27-17)26-11-16(25)13-4-2-1-3-5-13/h1-10,12,16H,11,25H2,(H,26,27,28)/t16-/m0/s1
InChIKeyXQONTQIRZAGVTR-INIZCTEOSA-N
MW430.46 g/mol
LogP5.37
Rot. Bonds6

About (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine

(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 51036596) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID51036596
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2cc3cc(OC(F)(F)F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C21H17F3N4OS/c22-21(23,24)29-15-6-7-18-14(8-15)9-19(30-18)17-10-20(28-12-27-17)26-11-16(25)13-4-2-1-3-5-13/h1-10,12,16H,11,25H2,(H,26,27,28)/t16-/m0/s1
InChIKeyXQONTQIRZAGVTR-INIZCTEOSA-N
XLogP5.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine (CID 51036596) is (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine is N[C@@H](CNc1cc(-c2cc3cc(OC(F)(F)F)ccc3s2)ncn1)c1ccccc1.
What is the InChIKey of (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is XQONTQIRZAGVTR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c22-21(23,24)29-15-6-7-18-14(8-15)9-19(30-18)17-10-20(28-12-27-17)26-11-16(25)13-4-2-1-3-5-13/h1-10,12,16H,11,25H2,(H,26,27,28)/t16-/m0/s1.
What are the key properties of (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine?
(1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 430.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-N'-[6-[5-(trifluoromethoxy)-1-benzothiophen-2-yl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 51036596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).