2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane

C35H40ClF6N9O4S2 — CID 143041864

IUPAC2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane
SMILESCCC(C)CC.CNc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C=O.Nc1nc(Cl)c(CO)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14F3N5O2S.C14H12ClF3N4O2S.C6H14/c1-20-12-10(6-24)13(23-14(19)22-12)26-7-11(25)21-9-4-2-3-8(5-9)15(16,17)18;15-11-9(5-23)12(22-13(19)21-11)25-6-10(24)20-8-3-1-2-7(4-8)14(16,17)18;1-4-6(3)5-2/h2-6H,7H2,1H3,(H,21,25)(H3,19,20,22,23);1-4,23H,5-6H2,(H,20,24)(H2,19,21,22);6H,4-5H2,1-3H3
InChIKeyOGQHSGJRWPCCGW-UHFFFAOYSA-N
MW864.34 g/mol
LogP8.06
Rot. Bonds13

About 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane

2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane (PubChem CID 143041864) has the molecular formula C35H40ClF6N9O4S2 and a molecular weight of 864.34 g/mol. Its IUPAC name is 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane.

Molecular Properties

Compound Name2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane
PubChem CID143041864
Molecular FormulaC35H40ClF6N9O4S2
Molecular Weight864.34 g/mol
Exact Mass863.22
IUPAC Name2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane
SMILESCCC(C)CC.CNc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C=O.Nc1nc(Cl)c(CO)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14F3N5O2S.C14H12ClF3N4O2S.C6H14/c1-20-12-10(6-24)13(23-14(19)22-12)26-7-11(25)21-9-4-2-3-8(5-9)15(16,17)18;15-11-9(5-23)12(22-13(19)21-11)25-6-10(24)20-8-3-1-2-7(4-8)14(16,17)18;1-4-6(3)5-2/h2-6H,7H2,1H3,(H,21,25)(H3,19,20,22,23);1-4,23H,5-6H2,(H,20,24)(H2,19,21,22);6H,4-5H2,1-3H3
InChIKeyOGQHSGJRWPCCGW-UHFFFAOYSA-N
XLogP8.06
TPSA211.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500864.34
LogP ≤ 58.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 11486117
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
CID 143041871
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523
2-[(1-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4530212
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24793625
2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22552358
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361118

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane?
The IUPAC name of 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane (CID 143041864) is 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane.
What is the SMILES notation for 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane?
The canonical SMILES for 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane is CCC(C)CC.CNc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C=O.Nc1nc(Cl)c(CO)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane?
The InChIKey is OGQHSGJRWPCCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S.C14H12ClF3N4O2S.C6H14/c1-20-12-10(6-24)13(23-14(19)22-12)26-7-11(25)21-9-4-2-3-8(5-9)15(16,17)18;15-11-9(5-23)12(22-13(19)21-11)25-6-10(24)20-8-3-1-2-7(4-8)14(16,17)18;1-4-6(3)5-2/h2-6H,7H2,1H3,(H,21,25)(H3,19,20,22,23);1-4,23H,5-6H2,(H,20,24)(H2,19,21,22);6H,4-5H2,1-3H3.
What are the key properties of 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane?
2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane has a molecular weight of 864.34 g/mol, XLogP of 8.06, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane is sourced from PubChem (CID 143041864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).