3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C21H29F3N6 — CID 140626276

IUPAC3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCCc1cc(N2CCC(NCC)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H29F3N6/c1-3-5-6-16-12-19(30-8-7-17(13-30)26-4-2)29-20(27-16)28-18-10-14(21(22,23)24)9-15(25)11-18/h9-12,17,26H,3-8,13,25H2,1-2H3,(H,27,28,29)
InChIKeyHACDNRNYWKZQTH-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.35
Rot. Bonds8

About 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 140626276) has the molecular formula C21H29F3N6 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID140626276
Molecular FormulaC21H29F3N6
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC Name3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCCc1cc(N2CCC(NCC)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H29F3N6/c1-3-5-6-16-12-19(30-8-7-17(13-30)26-4-2)29-20(27-16)28-18-10-14(21(22,23)24)9-15(25)11-18/h9-12,17,26H,3-8,13,25H2,1-2H3,(H,27,28,29)
InChIKeyHACDNRNYWKZQTH-UHFFFAOYSA-N
XLogP4.35
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 72673626
3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 118389784
4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 121292883
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 175280282
4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 121332303
4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121332354
3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 121292856
1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 140625407

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 140626276) is 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is CCCCc1cc(N2CCC(NCC)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is HACDNRNYWKZQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6/c1-3-5-6-16-12-19(30-8-7-17(13-30)26-4-2)29-20(27-16)28-18-10-14(21(22,23)24)9-15(25)11-18/h9-12,17,26H,3-8,13,25H2,1-2H3,(H,27,28,29).
What are the key properties of 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 422.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 140626276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).