1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea

C22H35N5O5S — CID 134385030

IUPAC1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea
SMILESCCCCn1c(=O)n([C@H]2C[C@@H]2C)c(=O)c2c(C)c(CN(NC(O)OC(C)(C)C)C(N)=O)sc21
InChIInChI=1S/C22H35N5O5S/c1-7-8-9-25-18-16(17(28)27(21(25)31)14-10-12(14)2)13(3)15(33-18)11-26(19(23)29)24-20(30)32-22(4,5)6/h12,14,20,24,30H,7-11H2,1-6H3,(H2,23,29)/t12-,14-,20?/m0/s1
InChIKeyLSYXFSBEPPREKD-LCOGCJAFSA-N
MW481.62 g/mol
LogP2.39
Rot. Bonds9

About 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea

1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea (PubChem CID 134385030) has the molecular formula C22H35N5O5S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea.

Molecular Properties

Compound Name1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea
PubChem CID134385030
Molecular FormulaC22H35N5O5S
Molecular Weight481.62 g/mol
Exact Mass481.24
IUPAC Name1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea
SMILESCCCCn1c(=O)n([C@H]2C[C@@H]2C)c(=O)c2c(C)c(CN(NC(O)OC(C)(C)C)C(N)=O)sc21
InChIInChI=1S/C22H35N5O5S/c1-7-8-9-25-18-16(17(28)27(21(25)31)14-10-12(14)2)13(3)15(33-18)11-26(19(23)29)24-20(30)32-22(4,5)6/h12,14,20,24,30H,7-11H2,1-6H3,(H2,23,29)/t12-,14-,20?/m0/s1
InChIKeyLSYXFSBEPPREKD-LCOGCJAFSA-N
XLogP2.39
TPSA131.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea?
The IUPAC name of 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea (CID 134385030) is 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea.
What is the SMILES notation for 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea?
The canonical SMILES for 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea is CCCCn1c(=O)n([C@H]2C[C@@H]2C)c(=O)c2c(C)c(CN(NC(O)OC(C)(C)C)C(N)=O)sc21.
What is the InChIKey of 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea?
The InChIKey is LSYXFSBEPPREKD-LCOGCJAFSA-N. The full InChI is InChI=1S/C22H35N5O5S/c1-7-8-9-25-18-16(17(28)27(21(25)31)14-10-12(14)2)13(3)15(33-18)11-26(19(23)29)24-20(30)32-22(4,5)6/h12,14,20,24,30H,7-11H2,1-6H3,(H2,23,29)/t12-,14-,20?/m0/s1.
What are the key properties of 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea?
1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea has a molecular weight of 481.62 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea is sourced from PubChem (CID 134385030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).