2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate

C23H22N2O5 — CID 174399139

IUPAC2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate
SMILESC1=c2c(ccc3c2=CCc2ccccc2-3)CCC1.O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C18H16.C5H4N2O4.H2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;8-3-1-2(4(9)10)6-5(11)7-3;/h1,3,5,7-8,10-12H,2,4,6,9H2;1H,(H,9,10)(H2,6,7,8,11);1H2
InChIKeyQFTWGVPHJREEIP-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.74
Rot. Bonds1

About 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate (PubChem CID 174399139) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate
PubChem CID174399139
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate
SMILESC1=c2c(ccc3c2=CCc2ccccc2-3)CCC1.O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C18H16.C5H4N2O4.H2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;8-3-1-2(4(9)10)6-5(11)7-3;/h1,3,5,7-8,10-12H,2,4,6,9H2;1H,(H,9,10)(H2,6,7,8,11);1H2
InChIKeyQFTWGVPHJREEIP-UHFFFAOYSA-N
XLogP0.74
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate (CID 174399139) is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate is C1=c2c(ccc3c2=CCc2ccccc2-3)CCC1.O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate?
The InChIKey is QFTWGVPHJREEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H4N2O4.H2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;8-3-1-2(4(9)10)6-5(11)7-3;/h1,3,5,7-8,10-12H,2,4,6,9H2;1H,(H,9,10)(H2,6,7,8,11);1H2.
What are the key properties of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate?
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate has a molecular weight of 406.44 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;1,2,3,6-tetrahydrochrysene;hydrate is sourced from PubChem (CID 174399139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).