N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C19H25F3N6O — CID 21081224

IUPACN-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(CCN(C)C)cc2)ncc1C(F)(F)F
InChIInChI=1S/C19H25F3N6O/c1-13(29)23-9-10-24-17-16(19(20,21)22)12-25-18(27-17)26-15-6-4-14(5-7-15)8-11-28(2)3/h4-7,12H,8-11H2,1-3H3,(H,23,29)(H2,24,25,26,27)
InChIKeyVGMYFTIBBOWAEJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.89
Rot. Bonds9

About N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081224) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081224
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC NameN-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(CCN(C)C)cc2)ncc1C(F)(F)F
InChIInChI=1S/C19H25F3N6O/c1-13(29)23-9-10-24-17-16(19(20,21)22)12-25-18(27-17)26-15-6-4-14(5-7-15)8-11-28(2)3/h4-7,12H,8-11H2,1-3H3,(H,23,29)(H2,24,25,26,27)
InChIKeyVGMYFTIBBOWAEJ-UHFFFAOYSA-N
XLogP2.89
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
CID 21081292
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081224) is N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2ccc(CCN(C)C)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is VGMYFTIBBOWAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-13(29)23-9-10-24-17-16(19(20,21)22)12-25-18(27-17)26-15-6-4-14(5-7-15)8-11-28(2)3/h4-7,12H,8-11H2,1-3H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 410.44 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).