3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C18H21N3O5 — CID 121027577

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)CCNC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C18H21N3O5/c1-11(2)5-6-19-16(22)13-8-20-18(24)21(17(13)23)9-12-3-4-14-15(7-12)26-10-25-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyYJLNVGDBRFIVRY-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.09
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027577) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027577
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)CCNC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C18H21N3O5/c1-11(2)5-6-19-16(22)13-8-20-18(24)21(17(13)23)9-12-3-4-14-15(7-12)26-10-25-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyYJLNVGDBRFIVRY-UHFFFAOYSA-N
XLogP1.09
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide
CID 121027574
methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
CID 121027635
3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027363
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027619
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121027420

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027577) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CC(C)CCNC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is YJLNVGDBRFIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11(2)5-6-19-16(22)13-8-20-18(24)21(17(13)23)9-12-3-4-14-15(7-12)26-10-25-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).