N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C19H15ClF3N5OS — CID 18460376

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-n3ccnc3C)nc3sc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C19H15ClF3N5OS/c1-10-24-5-6-28(10)18-26-16(12-8-15(19(21,22)23)30-17(12)27-18)25-9-11-3-4-14(29-2)13(20)7-11/h3-8H,9H2,1-2H3,(H,25,26,27)
InChIKeyFLWUFKPGSAHNRG-UHFFFAOYSA-N
MW453.88 g/mol
LogP5.48
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460376) has the molecular formula C19H15ClF3N5OS and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460376
Molecular FormulaC19H15ClF3N5OS
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-n3ccnc3C)nc3sc(C(F)(F)F)cc23)cc1Cl
InChIInChI=1S/C19H15ClF3N5OS/c1-10-24-5-6-28(10)18-26-16(12-8-15(19(21,22)23)30-17(12)27-18)25-9-11-3-4-14(29-2)13(20)7-11/h3-8H,9H2,1-2H3,(H,25,26,27)
InChIKeyFLWUFKPGSAHNRG-UHFFFAOYSA-N
XLogP5.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460376) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2nc(-n3ccnc3C)nc3sc(C(F)(F)F)cc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FLWUFKPGSAHNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5OS/c1-10-24-5-6-28(10)18-26-16(12-8-15(19(21,22)23)30-17(12)27-18)25-9-11-3-4-14(29-2)13(20)7-11/h3-8H,9H2,1-2H3,(H,25,26,27).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 453.88 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).