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

C21H15ClF3N3O2S — CID 21010012

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1OC
InChIInChI=1S/C21H15ClF3N3O2S/c1-29-16-6-3-11(7-17(16)30-2)13-9-31-20-18(13)19(26-10-27-20)28-12-4-5-15(22)14(8-12)21(23,24)25/h3-10H,1-2H3,(H,26,27,28)
InChIKeyZZPIHIHWSNQFPD-UHFFFAOYSA-N
MW465.88 g/mol
LogP6.79
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010012) has the molecular formula C21H15ClF3N3O2S and a molecular weight of 465.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21010012
Molecular FormulaC21H15ClF3N3O2S
Molecular Weight465.88 g/mol
Exact Mass465.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1OC
InChIInChI=1S/C21H15ClF3N3O2S/c1-29-16-6-3-11(7-17(16)30-2)13-9-31-20-18(13)19(26-10-27-20)28-12-4-5-15(22)14(8-12)21(23,24)25/h3-10H,1-2H3,(H,26,27,28)
InChIKeyZZPIHIHWSNQFPD-UHFFFAOYSA-N
XLogP6.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.88
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
5-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010174
N-(3,4-dimethoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7636536
5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010530
1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009523
5-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011253
5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-methoxybenzenesulfonamide
CID 4885462
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010821
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol
CID 21011196
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010016
5-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695342

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010012) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(-c2csc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1OC.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZZPIHIHWSNQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2S/c1-29-16-6-3-11(7-17(16)30-2)13-9-31-20-18(13)19(26-10-27-20)28-12-4-5-15(22)14(8-12)21(23,24)25/h3-10H,1-2H3,(H,26,27,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 465.88 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).