N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide

C20H17N3O3 — CID 2807500

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C20H17N3O3/c1-13-2-4-14(5-3-13)19(24)23-20-21-9-8-16(22-20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3,(H,21,22,23,24)
InChIKeyBRUAVFAYGUHBPP-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.48
Rot. Bonds3

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 2807500) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide
PubChem CID2807500
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C20H17N3O3/c1-13-2-4-14(5-3-13)19(24)23-20-21-9-8-16(22-20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3,(H,21,22,23,24)
InChIKeyBRUAVFAYGUHBPP-UHFFFAOYSA-N
XLogP3.48
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide (CID 2807500) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is BRUAVFAYGUHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-2-4-14(5-3-13)19(24)23-20-21-9-8-16(22-20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3,(H,21,22,23,24).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 347.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2807500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).