(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine

C16H13ClF3N5S — CID 67957483

IUPAC(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESN[C@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1nccs1
InChIInChI=1S/C16H13ClF3N5S/c17-11-5-9(1-2-10(11)16(18,19)20)13-6-14(25-8-24-13)23-7-12(21)15-22-3-4-26-15/h1-6,8,12H,7,21H2,(H,23,24,25)/t12-/m1/s1
InChIKeyUKCUCTTYXSRJIE-GFCCVEGCSA-N
MW399.83 g/mol
LogP4.38
Rot. Bonds5

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

(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine (PubChem CID 67957483) has the molecular formula C16H13ClF3N5S and a molecular weight of 399.83 g/mol. Its IUPAC name is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
PubChem CID67957483
Molecular FormulaC16H13ClF3N5S
Molecular Weight399.83 g/mol
Exact Mass399.05
IUPAC Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESN[C@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1nccs1
InChIInChI=1S/C16H13ClF3N5S/c17-11-5-9(1-2-10(11)16(18,19)20)13-6-14(25-8-24-13)23-7-12(21)15-22-3-4-26-15/h1-6,8,12H,7,21H2,(H,23,24,25)/t12-/m1/s1
InChIKeyUKCUCTTYXSRJIE-GFCCVEGCSA-N
XLogP4.38
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine (CID 67957483) is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine is N[C@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1nccs1.
What is the InChIKey of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine?
The InChIKey is UKCUCTTYXSRJIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13ClF3N5S/c17-11-5-9(1-2-10(11)16(18,19)20)13-6-14(25-8-24-13)23-7-12(21)15-22-3-4-26-15/h1-6,8,12H,7,21H2,(H,23,24,25)/t12-/m1/s1.
What are the key properties of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine?
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine has a molecular weight of 399.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 67957483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).