5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine

C23H17FN4O2 — CID 95800663

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESFc1cccc(CNc2ncc(-c3ccc4c(c3)OCO4)c(-c3cccnc3)n2)c1
InChIInChI=1S/C23H17FN4O2/c24-18-5-1-3-15(9-18)11-26-23-27-13-19(22(28-23)17-4-2-8-25-12-17)16-6-7-20-21(10-16)30-14-29-20/h1-10,12-13H,11,14H2,(H,26,27,28)
InChIKeyVSSXSUBJLGMCFW-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.69
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine

5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 95800663) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID95800663
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESFc1cccc(CNc2ncc(-c3ccc4c(c3)OCO4)c(-c3cccnc3)n2)c1
InChIInChI=1S/C23H17FN4O2/c24-18-5-1-3-15(9-18)11-26-23-27-13-19(22(28-23)17-4-2-8-25-12-17)16-6-7-20-21(10-16)30-14-29-20/h1-10,12-13H,11,14H2,(H,26,27,28)
InChIKeyVSSXSUBJLGMCFW-UHFFFAOYSA-N
XLogP4.69
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
CID 92567567
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 53126758
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137109600
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide
CID 23732199
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine
CID 46960991
2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 46345686
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-1-pyridin-3-ylmethanamine
CID 5306415
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109306600
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 95800663) is 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine is Fc1cccc(CNc2ncc(-c3ccc4c(c3)OCO4)c(-c3cccnc3)n2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is VSSXSUBJLGMCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c24-18-5-1-3-15(9-18)11-26-23-27-13-19(22(28-23)17-4-2-8-25-12-17)16-6-7-20-21(10-16)30-14-29-20/h1-10,12-13H,11,14H2,(H,26,27,28).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine?
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 400.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 95800663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).