[4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite

C15H19N4O5S- — CID 18449527

IUPAC[4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite
SMILESCCCn1c(=O)c(N)c(N)n(CCc2ccc(OS(=O)[O-])cc2)c1=O
InChIInChI=1S/C15H20N4O5S/c1-2-8-19-14(20)12(16)13(17)18(15(19)21)9-7-10-3-5-11(6-4-10)24-25(22)23/h3-6H,2,7-9,16-17H2,1H3,(H,22,23)/p-1
InChIKeyLRQSFCTXVIJMQO-UHFFFAOYSA-M
MW367.41 g/mol
LogP-0.00
Rot. Bonds7

About [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite

[4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite (PubChem CID 18449527) has the molecular formula C15H19N4O5S- and a molecular weight of 367.41 g/mol. Its IUPAC name is [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite.

Molecular Properties

Compound Name[4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite
PubChem CID18449527
Molecular FormulaC15H19N4O5S-
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name[4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite
SMILESCCCn1c(=O)c(N)c(N)n(CCc2ccc(OS(=O)[O-])cc2)c1=O
InChIInChI=1S/C15H20N4O5S/c1-2-8-19-14(20)12(16)13(17)18(15(19)21)9-7-10-3-5-11(6-4-10)24-25(22)23/h3-6H,2,7-9,16-17H2,1H3,(H,22,23)/p-1
InChIKeyLRQSFCTXVIJMQO-UHFFFAOYSA-M
XLogP-0.00
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
CID 11254336
(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
5,6-diamino-3-methyl-1-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-dione
CID 18334315
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
5,6-diamino-3-methyl-1-propylpyrimidine-2,4-dione
CID 14257879
[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
CID 18449474
5-amino-1-propyl-3-(2-pyridin-4-ylethyl)pyrimidine-2,4-dione
CID 63799243
[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite
CID 66996512
3-(2-phenylethyl)-1-propylpyrido[3,2-d]pyrimidine-2,4-dione
CID 16820310
5,6-diamino-1,3-diethylpyrimidine-2,4-dione;methane
CID 155804930
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite?
The IUPAC name of [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite (CID 18449527) is [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite.
What is the SMILES notation for [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite?
The canonical SMILES for [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite is CCCn1c(=O)c(N)c(N)n(CCc2ccc(OS(=O)[O-])cc2)c1=O.
What is the InChIKey of [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite?
The InChIKey is LRQSFCTXVIJMQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N4O5S/c1-2-8-19-14(20)12(16)13(17)18(15(19)21)9-7-10-3-5-11(6-4-10)24-25(22)23/h3-6H,2,7-9,16-17H2,1H3,(H,22,23)/p-1.
What are the key properties of [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite?
[4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite has a molecular weight of 367.41 g/mol, XLogP of -0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5,6-diamino-2,4-dioxo-3-propylpyrimidin-1-yl)ethyl]phenyl] sulfite is sourced from PubChem (CID 18449527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).