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

C30H36N6O6 — CID 171536784

IUPAC1-[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
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(n2cc(C)c(=O)n(C(=O)c4ccccc4)c2=O)C3)c1=O
InChIInChI=1S/C30H36N6O6/c1-3-4-14-33-26(39)22(23(31)32)27(40)35(28(33)41)20-10-12-30(13-11-20)15-21(16-30)34-17-18(2)24(37)36(29(34)42)25(38)19-8-6-5-7-9-19/h5-9,17,20-21,39H,3-4,10-16H2,1-2H3,(H3,31,32)
InChIKeyCNPUJQQFVYALRO-UHFFFAOYSA-N
MW576.65 g/mol
LogP2.26
Rot. Bonds7

About 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

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 (PubChem CID 171536784) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID171536784
Molecular FormulaC30H36N6O6
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Name1-[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
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(n2cc(C)c(=O)n(C(=O)c4ccccc4)c2=O)C3)c1=O
InChIInChI=1S/C30H36N6O6/c1-3-4-14-33-26(39)22(23(31)32)27(40)35(28(33)41)20-10-12-30(13-11-20)15-21(16-30)34-17-18(2)24(37)36(29(34)42)25(38)19-8-6-5-7-9-19/h5-9,17,20-21,39H,3-4,10-16H2,1-2H3,(H3,31,32)
InChIKeyCNPUJQQFVYALRO-UHFFFAOYSA-N
XLogP2.26
TPSA175.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[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
1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide
CID 171536515
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
1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 171536740
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
5,6-diamino-3-benzoyl-1-butylpyrimidine-2,4-dione
CID 10266899
N-(4-amino-1-benzoyl-3-butyl-2,6-dioxopyrimidin-5-yl)acetamide
CID 10088859
1-[(2R,4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 11113109
1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 135476496
3-benzoyl-5-methyl-1-(2-propylpent-1-enyl)pyrimidine-2,4-dione
CID 10783355
3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
CID 100999364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC3(CC2)CC(n2cc(C)c(=O)n(C(=O)c4ccccc4)c2=O)C3)c1=O.
What is the InChIKey of 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?
The InChIKey is CNPUJQQFVYALRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-3-4-14-33-26(39)22(23(31)32)27(40)35(28(33)41)20-10-12-30(13-11-20)15-21(16-30)34-17-18(2)24(37)36(29(34)42)25(38)19-8-6-5-7-9-19/h5-9,17,20-21,39H,3-4,10-16H2,1-2H3,(H3,31,32).
What are the key properties of 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?
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 has a molecular weight of 576.65 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171536784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).