N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide

C16H13F3N4O3S — CID 42633119

IUPACN-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCO)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-10-3-1-9(2-4-10)23-13-11-7-12(14(25)20-5-6-24)27-15(11)22-8-21-13/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,22,23)
InChIKeyPEZCUUGXYBPXDQ-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.06
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42633119) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42633119
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC NameN-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCO)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-10-3-1-9(2-4-10)23-13-11-7-12(14(25)20-5-6-24)27-15(11)22-8-21-13/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,22,23)
InChIKeyPEZCUUGXYBPXDQ-UHFFFAOYSA-N
XLogP3.06
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-4-(4-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 58560936
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone
CID 143814523
N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 141380017
3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
CID 144886669
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
CID 126745164
N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 42635274
2-amino-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 141271002
5-phenyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2420107
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059
ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 1412737
7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 42633119) is N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NCCO)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PEZCUUGXYBPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)26-10-3-1-9(2-4-10)23-13-11-7-12(14(25)20-5-6-24)27-15(11)22-8-21-13/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,22,23).
What are the key properties of N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42633119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).