[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

C22H20N4O3 — CID 109258313

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCC1Cc2ccccc2N1C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C22H20N4O3/c1-14-8-16-4-2-3-5-18(16)26(14)21(27)17-11-24-22(25-12-17)23-10-15-6-7-19-20(9-15)29-13-28-19/h2-7,9,11-12,14H,8,10,13H2,1H3,(H,23,24,25)
InChIKeyDYLOFIUTINNAHR-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.41
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 109258313) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
PubChem CID109258313
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCC1Cc2ccccc2N1C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C22H20N4O3/c1-14-8-16-4-2-3-5-18(16)26(14)21(27)17-11-24-22(25-12-17)23-10-15-6-7-19-20(9-15)29-13-28-19/h2-7,9,11-12,14H,8,10,13H2,1H3,(H,23,24,25)
InChIKeyDYLOFIUTINNAHR-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109257363
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109258276
[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109164801
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
CID 109136731
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[2-(2-ethylanilino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109267409
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 93238246
2-(1,3-benzodioxol-5-yloxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3878142
[2-(3,5-dichloroanilino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109270569
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
CID 108531592
[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109157300
1-[3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109270088

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (CID 109258313) is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is CC1Cc2ccccc2N1C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is DYLOFIUTINNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-8-16-4-2-3-5-18(16)26(14)21(27)17-11-24-22(25-12-17)23-10-15-6-7-19-20(9-15)29-13-28-19/h2-7,9,11-12,14H,8,10,13H2,1H3,(H,23,24,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 388.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 109258313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).