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

C21H16ClF3N4S — CID 51038304

IUPAC(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cc2ccccc2s1
InChIInChI=1S/C21H16ClF3N4S/c22-15-7-12(5-6-14(15)21(23,24)25)17-9-20(29-11-28-17)27-10-16(26)19-8-13-3-1-2-4-18(13)30-19/h1-9,11,16H,10,26H2,(H,27,28,29)/t16-/m0/s1
InChIKeyOVSFOVHOHBCRBP-INIZCTEOSA-N
MW448.90 g/mol
LogP6.14
Rot. Bonds5

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

(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 51038304) has the molecular formula C21H16ClF3N4S and a molecular weight of 448.90 g/mol. Its IUPAC name is (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID51038304
Molecular FormulaC21H16ClF3N4S
Molecular Weight448.90 g/mol
Exact Mass448.07
IUPAC Name(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cc2ccccc2s1
InChIInChI=1S/C21H16ClF3N4S/c22-15-7-12(5-6-14(15)21(23,24)25)17-9-20(29-11-28-17)27-10-16(26)19-8-13-3-1-2-4-18(13)30-19/h1-9,11,16H,10,26H2,(H,27,28,29)/t16-/m0/s1
InChIKeyOVSFOVHOHBCRBP-INIZCTEOSA-N
XLogP6.14
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 51038304) is (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine is N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cc2ccccc2s1.
What is the InChIKey of (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is OVSFOVHOHBCRBP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClF3N4S/c22-15-7-12(5-6-14(15)21(23,24)25)17-9-20(29-11-28-17)27-10-16(26)19-8-13-3-1-2-4-18(13)30-19/h1-9,11,16H,10,26H2,(H,27,28,29)/t16-/m0/s1.
What are the key properties of (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine?
(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 448.90 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 51038304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).