N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H16N4O4 — CID 137021874

IUPACN-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESNc1cc(=O)[nH]c(CCNC(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H16N4O4/c16-12-8-14(20)19-13(18-12)3-4-17-15(21)9-1-2-10-11(7-9)23-6-5-22-10/h1-2,7-8H,3-6H2,(H,17,21)(H3,16,18,19,20)
InChIKeyOXTFWULELXCWLQ-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.10
Rot. Bonds4

About N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 137021874) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID137021874
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESNc1cc(=O)[nH]c(CCNC(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H16N4O4/c16-12-8-14(20)19-13(18-12)3-4-17-15(21)9-1-2-10-11(7-9)23-6-5-22-10/h1-2,7-8H,3-6H2,(H,17,21)(H3,16,18,19,20)
InChIKeyOXTFWULELXCWLQ-UHFFFAOYSA-N
XLogP0.10
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
CID 137092384
N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 136661986
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 33218960

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 137021874) is N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Nc1cc(=O)[nH]c(CCNC(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OXTFWULELXCWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c16-12-8-14(20)19-13(18-12)3-4-17-15(21)9-1-2-10-11(7-9)23-6-5-22-10/h1-2,7-8H,3-6H2,(H,17,21)(H3,16,18,19,20).
What are the key properties of N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 316.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 137021874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).