(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

C14H12ClF3N4O2S — CID 135552329

IUPAC(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H12ClF3N4O2S/c1-6(25-13-21-10(19)5-11(23)22-13)12(24)20-9-4-7(14(16,17)18)2-3-8(9)15/h2-6H,1H3,(H,20,24)(H3,19,21,22,23)/t6-/m0/s1
InChIKeyGHSGHLMPCRRKSQ-LURJTMIESA-N
MW392.79 g/mol
LogP3.14
Rot. Bonds4

About (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 135552329) has the molecular formula C14H12ClF3N4O2S and a molecular weight of 392.79 g/mol. Its IUPAC name is (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
PubChem CID135552329
Molecular FormulaC14H12ClF3N4O2S
Molecular Weight392.79 g/mol
Exact Mass392.03
IUPAC Name(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H12ClF3N4O2S/c1-6(25-13-21-10(19)5-11(23)22-13)12(24)20-9-4-7(14(16,17)18)2-3-8(9)15/h2-6H,1H3,(H,20,24)(H3,19,21,22,23)/t6-/m0/s1
InChIKeyGHSGHLMPCRRKSQ-LURJTMIESA-N
XLogP3.14
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135996156
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 135599225
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (CID 135552329) is (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GHSGHLMPCRRKSQ-LURJTMIESA-N. The full InChI is InChI=1S/C14H12ClF3N4O2S/c1-6(25-13-21-10(19)5-11(23)22-13)12(24)20-9-4-7(14(16,17)18)2-3-8(9)15/h2-6H,1H3,(H,20,24)(H3,19,21,22,23)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 392.79 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 135552329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).