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

C20H16ClN3O5 — CID 121027478

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1Cl
InChIInChI=1S/C20H16ClN3O5/c1-11-2-4-13(7-15(11)21)23-18(25)14-8-22-20(27)24(19(14)26)9-12-3-5-16-17(6-12)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,27)(H,23,25)
InChIKeyJYURYUJABLKIPA-UHFFFAOYSA-N
MW413.82 g/mol
LogP2.53
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027478) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027478
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1Cl
InChIInChI=1S/C20H16ClN3O5/c1-11-2-4-13(7-15(11)21)23-18(25)14-8-22-20(27)24(19(14)26)9-12-3-5-16-17(6-12)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,27)(H,23,25)
InChIKeyJYURYUJABLKIPA-UHFFFAOYSA-N
XLogP2.53
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121027420
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027425
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
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-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027500
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)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
CID 121027635

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027478) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is JYURYUJABLKIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-11-2-4-13(7-15(11)21)23-18(25)14-8-22-20(27)24(19(14)26)9-12-3-5-16-17(6-12)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,27)(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 413.82 g/mol, XLogP of 2.53, 4 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-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).