1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide

C21H31N7O4 — CID 171536769

IUPAC1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(n2c(C)n[nH]c2=O)C3)c1=O
InChIInChI=1S/C21H31N7O4/c1-3-4-9-26-17(29)15(16(22)23)18(30)28(20(26)32)13-5-7-21(8-6-13)10-14(11-21)27-12(2)24-25-19(27)31/h13-14,29H,3-11H2,1-2H3,(H3,22,23)(H,25,31)
InChIKeyZCJNTSCIMZCQRH-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.13
Rot. Bonds6

About 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide

1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide (PubChem CID 171536769) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide
PubChem CID171536769
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(n2c(C)n[nH]c2=O)C3)c1=O
InChIInChI=1S/C21H31N7O4/c1-3-4-9-26-17(29)15(16(22)23)18(30)28(20(26)32)13-5-7-21(8-6-13)10-14(11-21)27-12(2)24-25-19(27)31/h13-14,29H,3-11H2,1-2H3,(H3,22,23)(H,25,31)
InChIKeyZCJNTSCIMZCQRH-UHFFFAOYSA-N
XLogP1.13
TPSA164.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2-azaspiro[3.5]nonan-7-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 171536650
1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide
CID 171536515
1-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)spiro[3.5]nonan-7-yl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 171536784
1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 171536740
benzyl N-[[7-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)-2-(methoxymethyl)spiro[3.5]nonan-2-yl]methyl]carbamate
CID 171536797
tert-butyl N-[2-[[(2S,3S)-2-[4-(3-butyl-5-carbamimidoyl-4-hydroxy-2,6-dioxopyrimidin-1-yl)cyclohexyl]oxetan-3-yl]amino]ethyl]carbamate
CID 176914249
1-butyl-3-(2,5-dimethyl-1,3-oxazol-4-yl)-6-hydroxy-2,4-dioxopyrimidine-5-carboximidamide
CID 135448167
1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 598906
1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 135476496
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide
CID 65251417
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
6-amino-5-[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrimidine-2,4-dione
CID 8723615

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide?
The IUPAC name of 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide (CID 171536769) is 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide.
What is the SMILES notation for 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide?
The canonical SMILES for 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(n2c(C)n[nH]c2=O)C3)c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide?
The InChIKey is ZCJNTSCIMZCQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4/c1-3-4-9-26-17(29)15(16(22)23)18(30)28(20(26)32)13-5-7-21(8-6-13)10-14(11-21)27-12(2)24-25-19(27)31/h13-14,29H,3-11H2,1-2H3,(H3,22,23)(H,25,31).
What are the key properties of 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide?
1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide has a molecular weight of 445.52 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-3-[2-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)spiro[3.5]nonan-7-yl]-2,4-dioxopyrimidine-5-carboximidamide is sourced from PubChem (CID 171536769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).