ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide

C26H40F3N5O — CID 177204223

IUPACethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
SMILESCC.CCCCCC(=O)N(CCC)CCCNc1nc(Nc2ccccc2C)ncc1C(F)(F)F
InChIInChI=1S/C24H34F3N5O.C2H6/c1-4-6-7-13-21(33)32(15-5-2)16-10-14-28-22-19(24(25,26)27)17-29-23(31-22)30-20-12-9-8-11-18(20)3;1-2/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3,(H2,28,29,30,31);1-2H3
InChIKeyQNOOMVVQCVOKKP-UHFFFAOYSA-N
MW495.63 g/mol
LogP7.19
Rot. Bonds13

About ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide

ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide (PubChem CID 177204223) has the molecular formula C26H40F3N5O and a molecular weight of 495.63 g/mol. Its IUPAC name is ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide.

Molecular Properties

Compound Nameethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
PubChem CID177204223
Molecular FormulaC26H40F3N5O
Molecular Weight495.63 g/mol
Exact Mass495.32
IUPAC Nameethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
SMILESCC.CCCCCC(=O)N(CCC)CCCNc1nc(Nc2ccccc2C)ncc1C(F)(F)F
InChIInChI=1S/C24H34F3N5O.C2H6/c1-4-6-7-13-21(33)32(15-5-2)16-10-14-28-22-19(24(25,26)27)17-29-23(31-22)30-20-12-9-8-11-18(20)3;1-2/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3,(H2,28,29,30,31);1-2H3
InChIKeyQNOOMVVQCVOKKP-UHFFFAOYSA-N
XLogP7.19
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203977
N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide
CID 91601387
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
N-(2-methylphenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263756
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
5-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine
CID 22060421
N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide
CID 155414974
2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 174690384
N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane
CID 177204292
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide
CID 66941051
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
The IUPAC name of ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide (CID 177204223) is ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide.
What is the SMILES notation for ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
The canonical SMILES for ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide is CC.CCCCCC(=O)N(CCC)CCCNc1nc(Nc2ccccc2C)ncc1C(F)(F)F.
What is the InChIKey of ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
The InChIKey is QNOOMVVQCVOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N5O.C2H6/c1-4-6-7-13-21(33)32(15-5-2)16-10-14-28-22-19(24(25,26)27)17-29-23(31-22)30-20-12-9-8-11-18(20)3;1-2/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3,(H2,28,29,30,31);1-2H3.
What are the key properties of ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide?
ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide has a molecular weight of 495.63 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide is sourced from PubChem (CID 177204223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).