[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C22H20N4O3 — CID 112852782

IUPAC[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C22H20N4O3/c27-22(26-10-4-5-11-26)17-13-20(25-21(24-17)15-6-2-1-3-7-15)23-16-8-9-18-19(12-16)29-14-28-18/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,23,24,25)
InChIKeyXLRWJYZBYITAHL-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.85
Rot. Bonds4

About [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 112852782) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID112852782
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C22H20N4O3/c27-22(26-10-4-5-11-26)17-13-20(25-21(24-17)15-6-2-1-3-7-15)23-16-8-9-18-19(12-16)29-14-28-18/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,23,24,25)
InChIKeyXLRWJYZBYITAHL-UHFFFAOYSA-N
XLogP3.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(4-methylanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852761
[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852770
[6-[4-(dimethylamino)anilino]-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852780
6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide
CID 112854344
[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853517
[6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852983
6-N-(1,3-benzodioxol-5-yl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879405
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
[6-(3-methoxyanilino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853519
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112880026
(6-anilino-2-phenylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 112853073
N-(1,3-benzodioxol-5-yl)-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851815

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 112852782) is [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)N1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XLRWJYZBYITAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22(26-10-4-5-11-26)17-13-20(25-21(24-17)15-6-2-1-3-7-15)23-16-8-9-18-19(12-16)29-14-28-18/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,23,24,25).
What are the key properties of [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 388.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 112852782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).