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

C18H21N3O4 — CID 135783257

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1nc(C)c(CCC(=O)NCCc2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C18H21N3O4/c1-11-14(18(23)21-12(2)20-11)4-6-17(22)19-8-7-13-3-5-15-16(9-13)25-10-24-15/h3,5,9H,4,6-8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyNPNCGJJHMSOOTB-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.41
Rot. Bonds6

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135783257) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135783257
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1nc(C)c(CCC(=O)NCCc2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C18H21N3O4/c1-11-14(18(23)21-12(2)20-11)4-6-17(22)19-8-7-13-3-5-15-16(9-13)25-10-24-15/h3,5,9H,4,6-8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyNPNCGJJHMSOOTB-UHFFFAOYSA-N
XLogP1.41
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135676996
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-phenylethyl)propanamide
CID 135587917
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 17489606
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110608974
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 135892785
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135783257) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide is Cc1nc(C)c(CCC(=O)NCCc2ccc3c(c2)OCO3)c(=O)[nH]1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is NPNCGJJHMSOOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-14(18(23)21-12(2)20-11)4-6-17(22)19-8-7-13-3-5-15-16(9-13)25-10-24-15/h3,5,9H,4,6-8,10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135783257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).