[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone

C21H18N4O3 — CID 109266119

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1cnc(Nc2ccc3c(c2)OCCO3)nc1)N1CCc2ccccc21
InChIInChI=1S/C21H18N4O3/c26-20(25-8-7-14-3-1-2-4-17(14)25)15-12-22-21(23-13-15)24-16-5-6-18-19(11-16)28-10-9-27-18/h1-6,11-13H,7-10H2,(H,22,23,24)
InChIKeyRZXSNXCEGMPVCV-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.19
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 109266119) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID109266119
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1cnc(Nc2ccc3c(c2)OCCO3)nc1)N1CCc2ccccc21
InChIInChI=1S/C21H18N4O3/c26-20(25-8-7-14-3-1-2-4-17(14)25)15-12-22-21(23-13-15)24-16-5-6-18-19(11-16)28-10-9-27-18/h1-6,11-13H,7-10H2,(H,22,23,24)
InChIKeyRZXSNXCEGMPVCV-UHFFFAOYSA-N
XLogP3.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 109219564
2,3-dihydroindol-1-yl-[2-(4-methoxyanilino)pyrimidin-5-yl]methanone
CID 109266092
[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266112
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109258276
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109314663
2,3-dihydroindol-1-yl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-5-yl]methanone
CID 109266139
2,3-dihydroindol-1-yl-[2-(2,4,6-trimethylanilino)pyrimidin-5-yl]methanone
CID 109266071
2,3-dihydroindol-1-yl-[2-(2-methylanilino)pyrimidin-5-yl]methanone
CID 109265381
[2-(2,4-difluoroanilino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266122
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 170977145

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone (CID 109266119) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone is O=C(c1cnc(Nc2ccc3c(c2)OCCO3)nc1)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is RZXSNXCEGMPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-20(25-8-7-14-3-1-2-4-17(14)25)15-12-22-21(23-13-15)24-16-5-6-18-19(11-16)28-10-9-27-18/h1-6,11-13H,7-10H2,(H,22,23,24).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 374.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 109266119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).