4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine

C22H27F3N8 — CID 151481328

IUPAC4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
SMILESCN(C)CCN(C)c1ccc(Nc2nc(Nc3cccc(N)c3)ncc2C(F)(F)F)cc1N
InChIInChI=1S/C22H27F3N8/c1-32(2)9-10-33(3)19-8-7-16(12-18(19)27)29-20-17(22(23,24)25)13-28-21(31-20)30-15-6-4-5-14(26)11-15/h4-8,11-13H,9-10,26-27H2,1-3H3,(H2,28,29,30,31)
InChIKeyPMNKSFWOSMESGV-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.14
Rot. Bonds8

About 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine

4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 151481328) has the molecular formula C22H27F3N8 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
PubChem CID151481328
Molecular FormulaC22H27F3N8
Molecular Weight460.51 g/mol
Exact Mass460.23
IUPAC Name4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
SMILESCN(C)CCN(C)c1ccc(Nc2nc(Nc3cccc(N)c3)ncc2C(F)(F)F)cc1N
InChIInChI=1S/C22H27F3N8/c1-32(2)9-10-33(3)19-8-7-16(12-18(19)27)29-20-17(22(23,24)25)13-28-21(31-20)30-15-6-4-5-14(26)11-15/h4-8,11-13H,9-10,26-27H2,1-3H3,(H2,28,29,30,31)
InChIKeyPMNKSFWOSMESGV-UHFFFAOYSA-N
XLogP4.14
TPSA108.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 166477458
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
1-N-[2-(dimethylamino)ethyl]-1-N-ethyl-4-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 166477521
N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454073
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine
CID 144945750
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate
CID 163459910
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine (CID 151481328) is 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine is CN(C)CCN(C)c1ccc(Nc2nc(Nc3cccc(N)c3)ncc2C(F)(F)F)cc1N.
What is the InChIKey of 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is PMNKSFWOSMESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8/c1-32(2)9-10-33(3)19-8-7-16(12-18(19)27)29-20-17(22(23,24)25)13-28-21(31-20)30-15-6-4-5-14(26)11-15/h4-8,11-13H,9-10,26-27H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?
4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 460.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 151481328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).