4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine

C21H29F3N6 — CID 121292883

IUPAC4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H29F3N6/c1-3-6-14-12-19(30-10-5-7-16(13-30)26-4-2)29-20(27-14)28-15-8-9-18(25)17(11-15)21(22,23)24/h8-9,11-12,16,26H,3-7,10,13,25H2,1-2H3,(H,27,28,29)
InChIKeyCYVOUVVPZCFSAR-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.35
Rot. Bonds7

About 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 121292883) has the molecular formula C21H29F3N6 and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID121292883
Molecular FormulaC21H29F3N6
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC Name4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H29F3N6/c1-3-6-14-12-19(30-10-5-7-16(13-30)26-4-2)29-20(27-14)28-15-8-9-18(25)17(11-15)21(22,23)24/h8-9,11-12,16,26H,3-7,10,13,25H2,1-2H3,(H,27,28,29)
InChIKeyCYVOUVVPZCFSAR-UHFFFAOYSA-N
XLogP4.35
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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

4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
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
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
2-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide
CID 154504082
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 121292682
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
CID 121292792
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 140625428
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 121292883) is 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine is CCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is CYVOUVVPZCFSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6/c1-3-6-14-12-19(30-10-5-7-16(13-30)26-4-2)29-20(27-14)28-15-8-9-18(25)17(11-15)21(22,23)24/h8-9,11-12,16,26H,3-7,10,13,25H2,1-2H3,(H,27,28,29).
What are the key properties of 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 422.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 121292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).