2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C21H31F3N6 — CID 177203977

IUPAC2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccc(NCCNC)cc2CC)ncc1C(F)(F)F
InChIInChI=1S/C21H31F3N6/c1-4-6-7-10-27-19-17(21(22,23)24)14-28-20(30-19)29-18-9-8-16(13-15(18)5-2)26-12-11-25-3/h8-9,13-14,25-26H,4-7,10-12H2,1-3H3,(H2,27,28,29,30)
InChIKeyNENBLHCGTNUOGF-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.03
Rot. Bonds12

About 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 177203977) has the molecular formula C21H31F3N6 and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID177203977
Molecular FormulaC21H31F3N6
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccc(NCCNC)cc2CC)ncc1C(F)(F)F
InChIInChI=1S/C21H31F3N6/c1-4-6-7-10-27-19-17(21(22,23)24)14-28-20(30-19)29-18-9-8-16(13-15(18)5-2)26-12-11-25-3/h8-9,13-14,25-26H,4-7,10-12H2,1-3H3,(H2,27,28,29,30)
InChIKeyNENBLHCGTNUOGF-UHFFFAOYSA-N
XLogP5.03
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203937
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377
4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204365
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
CID 177204223
6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204130
3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 155283004
3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269889

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 177203977) is 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCCCCNc1nc(Nc2ccc(NCCNC)cc2CC)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NENBLHCGTNUOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6/c1-4-6-7-10-27-19-17(21(22,23)24)14-28-20(30-19)29-18-9-8-16(13-15(18)5-2)26-12-11-25-3/h8-9,13-14,25-26H,4-7,10-12H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 424.52 g/mol, XLogP of 5.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 177203977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).