2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide

C17H20N4O4 — CID 109251823

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1cnc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C17H20N4O4/c1-23-6-2-5-18-16(22)12-10-19-17(20-11-12)21-13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-11H,2,5-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyCEBBCYKZLMFXTL-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.76
Rot. Bonds7

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide (PubChem CID 109251823) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
PubChem CID109251823
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
SMILESCOCCCNC(=O)c1cnc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C17H20N4O4/c1-23-6-2-5-18-16(22)12-10-19-17(20-11-12)21-13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-11H,2,5-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyCEBBCYKZLMFXTL-UHFFFAOYSA-N
XLogP1.76
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167122
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262433
2-(3-acetylanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251797
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxypropyl)pyridine-2,4-dicarboxamide
CID 109082770
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252474
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)propanediamide
CID 108943393
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154509
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
N-(3-methoxypropyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109251795
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(3-methoxypropyl)-2-(4-phenylmethoxyanilino)pyrimidine-5-carboxamide
CID 109251815
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide (CID 109251823) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide is COCCCNC(=O)c1cnc(Nc2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The InChIKey is CEBBCYKZLMFXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-23-6-2-5-18-16(22)12-10-19-17(20-11-12)21-13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-11H,2,5-8H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109251823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).