4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide

C19H31F3N4OS — CID 155299367

IUPAC4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
SMILESCCCN(CCCNc1nc(SC)ncc1C(F)(F)F)C(=O)CCC(C)CC
InChIInChI=1S/C19H31F3N4OS/c1-5-11-26(16(27)9-8-14(3)6-2)12-7-10-23-17-15(19(20,21)22)13-24-18(25-17)28-4/h13-14H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyINXDQIUNPLHILR-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.08
Rot. Bonds12

About 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide

4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide (PubChem CID 155299367) has the molecular formula C19H31F3N4OS and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide.

Molecular Properties

Compound Name4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
PubChem CID155299367
Molecular FormulaC19H31F3N4OS
Molecular Weight420.55 g/mol
Exact Mass420.22
IUPAC Name4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
SMILESCCCN(CCCNc1nc(SC)ncc1C(F)(F)F)C(=O)CCC(C)CC
InChIInChI=1S/C19H31F3N4OS/c1-5-11-26(16(27)9-8-14(3)6-2)12-7-10-23-17-15(19(20,21)22)13-24-18(25-17)28-4/h13-14H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyINXDQIUNPLHILR-UHFFFAOYSA-N
XLogP5.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide with MolForge

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Related Compounds

trans-4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-N-methylcyclohexanecarboxamide
CID 132417757
(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809890
N-ethyl-3-methyl-2-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]cyclobutane-1-carboxamide
CID 67970621
2-[[2-Methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494438
cis-(1S,2R)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494439
2-[[2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494630
cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494633
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide
CID 87543309
trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 90716989
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 90846358
trans-(1S,2S)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 91160768
cis-(1S,2R)-2-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 141160240

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
The IUPAC name of 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide (CID 155299367) is 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide.
What is the SMILES notation for 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
The canonical SMILES for 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide is CCCN(CCCNc1nc(SC)ncc1C(F)(F)F)C(=O)CCC(C)CC.
What is the InChIKey of 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
The InChIKey is INXDQIUNPLHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4OS/c1-5-11-26(16(27)9-8-14(3)6-2)12-7-10-23-17-15(19(20,21)22)13-24-18(25-17)28-4/h13-14H,5-12H2,1-4H3,(H,23,24,25).
What are the key properties of 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide has a molecular weight of 420.55 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide is sourced from PubChem (CID 155299367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).