2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

C21H35N3O6 — CID 24831195

IUPAC2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCCCC(CCC)n1c(O)c(C(=O)NCC(=O)O)c(=O)n(C(CCC)CCC)c1=O
InChIInChI=1S/C21H35N3O6/c1-5-9-14(10-6-2)23-19(28)17(18(27)22-13-16(25)26)20(29)24(21(23)30)15(11-7-3)12-8-4/h14-15,28H,5-13H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyHKRGJZUXAHFFBH-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.81
Rot. Bonds13

About 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24831195) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24831195
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCCCC(CCC)n1c(O)c(C(=O)NCC(=O)O)c(=O)n(C(CCC)CCC)c1=O
InChIInChI=1S/C21H35N3O6/c1-5-9-14(10-6-2)23-19(28)17(18(27)22-13-16(25)26)20(29)24(21(23)30)15(11-7-3)12-8-4/h14-15,28H,5-13H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyHKRGJZUXAHFFBH-UHFFFAOYSA-N
XLogP2.81
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 24831195) is 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is CCCC(CCC)n1c(O)c(C(=O)NCC(=O)O)c(=O)n(C(CCC)CCC)c1=O.
What is the InChIKey of 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is HKRGJZUXAHFFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-5-9-14(10-6-2)23-19(28)17(18(27)22-13-16(25)26)20(29)24(21(23)30)15(11-7-3)12-8-4/h14-15,28H,5-13H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 425.53 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-di(heptan-4-yl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24831195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).