3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate

C44H52N10O16P2 — CID 160699123

IUPAC3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
SMILESC#CCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O.COC(=O)C(OCCN=[N+]=[N-])P(C)(=O)OC.COC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(C)(=O)OC
InChIInChI=1S/C22H26N5O8P.C15H12N2O3.C7H14N3O5P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-35-21(20(30)33-2)36(4,32)34-3;1-3-9-16-10-11(2)13(18)17(15(16)20)14(19)12-7-5-4-6-8-12;1-13-6(11)7(16(3,12)14-2)15-5-4-9-10-8/h5-9,12,14,21H,10-11,13H2,1-4H3;1,4-8,10H,9H2,2H3;7H,4-5H2,1-3H3
InChIKeyRQJNVQJJLRUWFZ-UHFFFAOYSA-N
MW1038.90 g/mol
LogP2.72
Rot. Bonds19

About 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate

3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate (PubChem CID 160699123) has the molecular formula C44H52N10O16P2 and a molecular weight of 1038.90 g/mol. Its IUPAC name is 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate.

Molecular Properties

Compound Name3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
PubChem CID160699123
Molecular FormulaC44H52N10O16P2
Molecular Weight1038.90 g/mol
Exact Mass1038.30
IUPAC Name3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate
SMILESC#CCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O.COC(=O)C(OCCN=[N+]=[N-])P(C)(=O)OC.COC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(C)(=O)OC
InChIInChI=1S/C22H26N5O8P.C15H12N2O3.C7H14N3O5P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-35-21(20(30)33-2)36(4,32)34-3;1-3-9-16-10-11(2)13(18)17(15(16)20)14(19)12-7-5-4-6-8-12;1-13-6(11)7(16(3,12)14-2)15-5-4-9-10-8/h5-9,12,14,21H,10-11,13H2,1-4H3;1,4-8,10H,9H2,2H3;7H,4-5H2,1-3H3
InChIKeyRQJNVQJJLRUWFZ-UHFFFAOYSA-N
XLogP2.72
TPSA325.27 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.90
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
The IUPAC name of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate (CID 160699123) is 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate.
What is the SMILES notation for 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
The canonical SMILES for 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate is C#CCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O.COC(=O)C(OCCN=[N+]=[N-])P(C)(=O)OC.COC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(C)(=O)OC.
What is the InChIKey of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
The InChIKey is RQJNVQJJLRUWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O8P.C15H12N2O3.C7H14N3O5P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-35-21(20(30)33-2)36(4,32)34-3;1-3-9-16-10-11(2)13(18)17(15(16)20)14(19)12-7-5-4-6-8-12;1-13-6(11)7(16(3,12)14-2)15-5-4-9-10-8/h5-9,12,14,21H,10-11,13H2,1-4H3;1,4-8,10H,9H2,2H3;7H,4-5H2,1-3H3.
What are the key properties of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate?
3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate has a molecular weight of 1038.90 g/mol, XLogP of 2.72, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione;methyl 2-(2-azidoethoxy)-2-[methoxy(methyl)phosphoryl]acetate;methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-[methoxy(methyl)phosphoryl]acetate is sourced from PubChem (CID 160699123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).