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

C21H18N4O3 — CID 109258276

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1)N1CCc2ccccc21
InChIInChI=1S/C21H18N4O3/c26-20(25-8-7-15-3-1-2-4-17(15)25)16-11-23-21(24-12-16)22-10-14-5-6-18-19(9-14)28-13-27-18/h1-6,9,11-12H,7-8,10,13H2,(H,22,23,24)
InChIKeyYEEBQHUNZZQEQH-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.02
Rot. Bonds4

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

[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 109258276) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID109258276
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1)N1CCc2ccccc21
InChIInChI=1S/C21H18N4O3/c26-20(25-8-7-15-3-1-2-4-17(15)25)16-11-23-21(24-12-16)22-10-14-5-6-18-19(9-14)28-13-27-18/h1-6,9,11-12H,7-8,10,13H2,(H,22,23,24)
InChIKeyYEEBQHUNZZQEQH-UHFFFAOYSA-N
XLogP3.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109157414
2,3-dihydroindol-1-yl-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]methanone
CID 109255992
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109258313
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266119
2,3-dihydroindol-1-yl-[2-(furan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109255112
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109212442
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2,3-dihydroindol-1-yl-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252576
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109266278
(2-anilinopyrimidin-5-yl)-(2,3-dihydroindol-1-yl)methanone
CID 109265177
2,3-dihydroindol-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-5-yl]methanone
CID 109260405

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone (CID 109258276) is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone is O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1)N1CCc2ccccc21.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is YEEBQHUNZZQEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-20(25-8-7-15-3-1-2-4-17(15)25)16-11-23-21(24-12-16)22-10-14-5-6-18-19(9-14)28-13-27-18/h1-6,9,11-12H,7-8,10,13H2,(H,22,23,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 374.40 g/mol, XLogP of 3.02, 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]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 109258276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).