N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide

C14H13ClF3N5OS — CID 46601417

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H13ClF3N5OS/c1-6(25-13-22-10(19)5-11(20)23-13)12(24)21-7-2-3-9(15)8(4-7)14(16,17)18/h2-6H,1H3,(H,21,24)(H4,19,20,22,23)
InChIKeyVJYXOQQJZSHVEK-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.43
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (PubChem CID 46601417) has the molecular formula C14H13ClF3N5OS and a molecular weight of 391.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
PubChem CID46601417
Molecular FormulaC14H13ClF3N5OS
Molecular Weight391.81 g/mol
Exact Mass391.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H13ClF3N5OS/c1-6(25-13-22-10(19)5-11(20)23-13)12(24)21-7-2-3-9(15)8(4-7)14(16,17)18/h2-6H,1H3,(H,21,24)(H4,19,20,22,23)
InChIKeyVJYXOQQJZSHVEK-UHFFFAOYSA-N
XLogP3.43
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 43022541
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24619357
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7397770
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
CID 29334413
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42973241
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyimino-2-methylpropanamide
CID 76926011

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (CID 46601417) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is CC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is VJYXOQQJZSHVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5OS/c1-6(25-13-22-10(19)5-11(20)23-13)12(24)21-7-2-3-9(15)8(4-7)14(16,17)18/h2-6H,1H3,(H,21,24)(H4,19,20,22,23).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 391.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46601417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).