(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide

C14H14F3N5OS — CID 40623023

IUPAC(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N5OS/c1-7(24-13-21-10(18)6-11(19)22-13)12(23)20-9-4-2-3-8(5-9)14(15,16)17/h2-7H,1H3,(H,20,23)(H4,18,19,21,22)/t7-/m1/s1
InChIKeyHPFWMEXLAPMVRI-SSDOTTSWSA-N
MW357.36 g/mol
LogP2.78
Rot. Bonds4

About (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide

(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 40623023) has the molecular formula C14H14F3N5OS and a molecular weight of 357.36 g/mol. Its IUPAC name is (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID40623023
Molecular FormulaC14H14F3N5OS
Molecular Weight357.36 g/mol
Exact Mass357.09
IUPAC Name(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N5OS/c1-7(24-13-21-10(18)6-11(19)22-13)12(23)20-9-4-2-3-8(5-9)14(15,16)17/h2-7H,1H3,(H,20,23)(H4,18,19,21,22)/t7-/m1/s1
InChIKeyHPFWMEXLAPMVRI-SSDOTTSWSA-N
XLogP2.78
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 19712375
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 865761
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53291864
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16518801
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2105871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide (CID 40623023) is (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HPFWMEXLAPMVRI-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14F3N5OS/c1-7(24-13-21-10(18)6-11(19)22-13)12(23)20-9-4-2-3-8(5-9)14(15,16)17/h2-7H,1H3,(H,20,23)(H4,18,19,21,22)/t7-/m1/s1.
What are the key properties of (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 357.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 40623023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).