2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide

C20H15N5O3 — CID 109270464

IUPAC2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
SMILESN#Cc1ccccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H15N5O3/c21-10-13-3-1-2-4-16(13)25-20-22-11-14(12-23-20)19(26)24-15-5-6-17-18(9-15)28-8-7-27-17/h1-6,9,11-12H,7-8H2,(H,24,26)(H,22,23,25)
InChIKeyFJRYEJSGYYPDHK-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.12
Rot. Bonds4

About 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide

2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide (PubChem CID 109270464) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
PubChem CID109270464
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
SMILESN#Cc1ccccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H15N5O3/c21-10-13-3-1-2-4-16(13)25-20-22-11-14(12-23-20)19(26)24-15-5-6-17-18(9-15)28-8-7-27-17/h1-6,9,11-12H,7-8H2,(H,24,26)(H,22,23,25)
InChIKeyFJRYEJSGYYPDHK-UHFFFAOYSA-N
XLogP3.12
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267405
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113022682
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
N-(4-chloro-2-methylphenyl)-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109269101
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262736

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide (CID 109270464) is 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide is N#Cc1ccccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
The InChIKey is FJRYEJSGYYPDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c21-10-13-3-1-2-4-16(13)25-20-22-11-14(12-23-20)19(26)24-15-5-6-17-18(9-15)28-8-7-27-17/h1-6,9,11-12H,7-8H2,(H,24,26)(H,22,23,25).
What are the key properties of 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109270464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).