1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide

C22H32N6O6 — CID 171536515

IUPAC1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC(CO)(Cn3cc(C)c(=O)[nH]c3=O)CC2)c1=O
InChIInChI=1S/C22H32N6O6/c1-3-4-9-27-18(31)15(16(23)24)19(32)28(21(27)34)14-5-7-22(12-29,8-6-14)11-26-10-13(2)17(30)25-20(26)33/h10,14,29,31H,3-9,11-12H2,1-2H3,(H3,23,24)(H,25,30,33)
InChIKeyLDYIKMALJBUVJB-UHFFFAOYSA-N
MW476.53 g/mol
LogP-0.25
Rot. Bonds8

About 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide

1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide (PubChem CID 171536515) has the molecular formula C22H32N6O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide
PubChem CID171536515
Molecular FormulaC22H32N6O6
Molecular Weight476.53 g/mol
Exact Mass476.24
IUPAC Name1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC(CO)(Cn3cc(C)c(=O)[nH]c3=O)CC2)c1=O
InChIInChI=1S/C22H32N6O6/c1-3-4-9-27-18(31)15(16(23)24)19(32)28(21(27)34)14-5-7-22(12-29,8-6-14)11-26-10-13(2)17(30)25-20(26)33/h10,14,29,31H,3-9,11-12H2,1-2H3,(H3,23,24)(H,25,30,33)
InChIKeyLDYIKMALJBUVJB-UHFFFAOYSA-N
XLogP-0.25
TPSA189.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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
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
1-[3-(1-hydroxycyclopropyl)propyl]-5-methylpyrimidine-2,4-dione
CID 10585230
1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 135476496
1-butyl-3-(2,5-dimethyl-1,3-oxazol-4-yl)-6-hydroxy-2,4-dioxopyrimidine-5-carboximidamide
CID 135448167
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
1-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide?
The IUPAC name of 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide (CID 171536515) is 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide.
What is the SMILES notation for 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide?
The canonical SMILES for 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC(CO)(Cn3cc(C)c(=O)[nH]c3=O)CC2)c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide?
The InChIKey is LDYIKMALJBUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O6/c1-3-4-9-27-18(31)15(16(23)24)19(32)28(21(27)34)14-5-7-22(12-29,8-6-14)11-26-10-13(2)17(30)25-20(26)33/h10,14,29,31H,3-9,11-12H2,1-2H3,(H3,23,24)(H,25,30,33).
What are the key properties of 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide?
1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide has a molecular weight of 476.53 g/mol, XLogP of -0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-3-[4-(hydroxymethyl)-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-2,4-dioxopyrimidine-5-carboximidamide is sourced from PubChem (CID 171536515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).