4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride

C20H30Cl2FN5 — CID 121292857

IUPAC4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
SMILESCCCCc1cc(N2CCCC(N)C2)nc(Nc2ccc(C)c(F)c2)n1.Cl.Cl
InChIInChI=1S/C20H28FN5.2ClH/c1-3-4-7-16-12-19(26-10-5-6-15(22)13-26)25-20(23-16)24-17-9-8-14(2)18(21)11-17;;/h8-9,11-12,15H,3-7,10,13,22H2,1-2H3,(H,23,24,25);2*1H
InChIKeyUPVTYZXZCLXPJH-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.78
Rot. Bonds6

About 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride

4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride (PubChem CID 121292857) has the molecular formula C20H30Cl2FN5 and a molecular weight of 430.40 g/mol. Its IUPAC name is 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
PubChem CID121292857
Molecular FormulaC20H30Cl2FN5
Molecular Weight430.40 g/mol
Exact Mass429.19
IUPAC Name4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
SMILESCCCCc1cc(N2CCCC(N)C2)nc(Nc2ccc(C)c(F)c2)n1.Cl.Cl
InChIInChI=1S/C20H28FN5.2ClH/c1-3-4-7-16-12-19(26-10-5-6-15(22)13-26)25-20(23-16)24-17-9-8-14(2)18(21)11-17;;/h8-9,11-12,15H,3-7,10,13,22H2,1-2H3,(H,23,24,25);2*1H
InChIKeyUPVTYZXZCLXPJH-UHFFFAOYSA-N
XLogP4.78
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-aminopiperidin-1-yl)-6-butyl-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 175280282
1-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 121292661
1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 140625407
3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 72673626
3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 121292856
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158
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-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 121292772

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride (CID 121292857) is 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride is CCCCc1cc(N2CCCC(N)C2)nc(Nc2ccc(C)c(F)c2)n1.Cl.Cl.
What is the InChIKey of 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride?
The InChIKey is UPVTYZXZCLXPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5.2ClH/c1-3-4-7-16-12-19(26-10-5-6-15(22)13-26)25-20(23-16)24-17-9-8-14(2)18(21)11-17;;/h8-9,11-12,15H,3-7,10,13,22H2,1-2H3,(H,23,24,25);2*1H.
What are the key properties of 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride?
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride has a molecular weight of 430.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 121292857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).