3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide

C16H17N3O4 — CID 136665369

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CCc2ccc3c(c2)OCO3)cc(=O)[nH]1
InChIInChI=1S/C16H17N3O4/c1-10-18-12(7-16(21)19-10)8-17-15(20)5-3-11-2-4-13-14(6-11)23-9-22-13/h2,4,6-7H,3,5,8-9H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyZEYPHVKKUAHHFT-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.06
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide (PubChem CID 136665369) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
PubChem CID136665369
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CCc2ccc3c(c2)OCO3)cc(=O)[nH]1
InChIInChI=1S/C16H17N3O4/c1-10-18-12(7-16(21)19-10)8-17-15(20)5-3-11-2-4-13-14(6-11)23-9-22-13/h2,4,6-7H,3,5,8-9H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyZEYPHVKKUAHHFT-UHFFFAOYSA-N
XLogP1.06
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
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3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide (CID 136665369) is 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide is Cc1nc(CNC(=O)CCc2ccc3c(c2)OCO3)cc(=O)[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
The InChIKey is ZEYPHVKKUAHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-18-12(7-16(21)19-10)8-17-15(20)5-3-11-2-4-13-14(6-11)23-9-22-13/h2,4,6-7H,3,5,8-9H2,1H3,(H,17,20)(H,18,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide has a molecular weight of 315.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide is sourced from PubChem (CID 136665369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).