1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide

C20H25F3N6O5 — CID 178174615

IUPAC1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC(F)(F)F)c(=O)n(C2CCC3(CC2)CC2(C3)NC(=O)NC2=O)c1=O
InChIInChI=1S/C20H25F3N6O5/c21-20(22,23)4-1-7-28-13(30)11(12(24)25)14(31)29(17(28)34)10-2-5-18(6-3-10)8-19(9-18)15(32)26-16(33)27-19/h10,30H,1-9H2,(H3,24,25)(H2,26,27,32,33)
InChIKeyPRPDCBUGGPWBAP-UHFFFAOYSA-N
MW486.45 g/mol
LogP0.82
Rot. Bonds5

About 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide

1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide (PubChem CID 178174615) has the molecular formula C20H25F3N6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide
PubChem CID178174615
Molecular FormulaC20H25F3N6O5
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC(F)(F)F)c(=O)n(C2CCC3(CC2)CC2(C3)NC(=O)NC2=O)c1=O
InChIInChI=1S/C20H25F3N6O5/c21-20(22,23)4-1-7-28-13(30)11(12(24)25)14(31)29(17(28)34)10-2-5-18(6-3-10)8-19(9-18)15(32)26-16(33)27-19/h10,30H,1-9H2,(H3,24,25)(H2,26,27,32,33)
InChIKeyPRPDCBUGGPWBAP-UHFFFAOYSA-N
XLogP0.82
TPSA172.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide?
The IUPAC name of 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide (CID 178174615) is 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide.
What is the SMILES notation for 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide?
The canonical SMILES for 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(O)n(CCCC(F)(F)F)c(=O)n(C2CCC3(CC2)CC2(C3)NC(=O)NC2=O)c1=O.
What is the InChIKey of 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide?
The InChIKey is PRPDCBUGGPWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O5/c21-20(22,23)4-1-7-28-13(30)11(12(24)25)14(31)29(17(28)34)10-2-5-18(6-3-10)8-19(9-18)15(32)26-16(33)27-19/h10,30H,1-9H2,(H3,24,25)(H2,26,27,32,33).
What are the key properties of 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide?
1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide has a molecular weight of 486.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2,4-diazadispiro[4.1.57.15]tridecan-10-yl)-4-hydroxy-2,6-dioxo-3-(4,4,4-trifluorobutyl)pyrimidine-5-carboximidamide is sourced from PubChem (CID 178174615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).