N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

C20H13ClF3N3OS — CID 21010821

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c23)cc1
InChIInChI=1S/C20H13ClF3N3OS/c1-28-13-5-2-11(3-6-13)14-9-29-19-17(14)18(25-10-26-19)27-16-8-12(20(22,23)24)4-7-15(16)21/h2-10H,1H3,(H,25,26,27)
InChIKeyIUNMCCPBAZTEJU-UHFFFAOYSA-N
MW435.86 g/mol
LogP6.78
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010821) has the molecular formula C20H13ClF3N3OS and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21010821
Molecular FormulaC20H13ClF3N3OS
Molecular Weight435.86 g/mol
Exact Mass435.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c23)cc1
InChIInChI=1S/C20H13ClF3N3OS/c1-28-13-5-2-11(3-6-13)14-9-29-19-17(14)18(25-10-26-19)27-16-8-12(20(22,23)24)4-7-15(16)21/h2-10H,1H3,(H,25,26,27)
InChIKeyIUNMCCPBAZTEJU-UHFFFAOYSA-N
XLogP6.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.86
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010805
4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011514
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010012
N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
CID 21010306
N-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011399
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
N-(2-chlorophenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009623
5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
CID 110499123
5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21011212

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010821) is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(-c2csc3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c23)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IUNMCCPBAZTEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3OS/c1-28-13-5-2-11(3-6-13)14-9-29-19-17(14)18(25-10-26-19)27-16-8-12(20(22,23)24)4-7-15(16)21/h2-10H,1H3,(H,25,26,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 435.86 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).