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

C21H17N3O7 — CID 121027390

IUPACN,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C21H17N3O7/c25-19(22-7-12-1-3-15-17(5-12)30-10-28-15)14-8-23-21(27)24(20(14)26)9-13-2-4-16-18(6-13)31-11-29-16/h1-6,8H,7,9-11H2,(H,22,25)(H,23,27)
InChIKeyDKBZKEYZGPLGIF-UHFFFAOYSA-N
MW423.38 g/mol
LogP0.97
Rot. Bonds5

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

N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027390) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027390
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC NameN,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C21H17N3O7/c25-19(22-7-12-1-3-15-17(5-12)30-10-28-15)14-8-23-21(27)24(20(14)26)9-13-2-4-16-18(6-13)31-11-29-16/h1-6,8H,7,9-11H2,(H,22,25)(H,23,27)
InChIKeyDKBZKEYZGPLGIF-UHFFFAOYSA-N
XLogP0.97
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577
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)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
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)-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
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)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide
CID 121027574
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 N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027390) is N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is DKBZKEYZGPLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c25-19(22-7-12-1-3-15-17(5-12)30-10-28-15)14-8-23-21(27)24(20(14)26)9-13-2-4-16-18(6-13)31-11-29-16/h1-6,8H,7,9-11H2,(H,22,25)(H,23,27).
What are the key properties of N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 423.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).