1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione

C16H23N5O3 — CID 4873047

IUPAC1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/CCCn2ccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H23N5O3/c1-3-4-9-21-15(23)13(14(22)19-16(21)24)12(2)18-6-5-8-20-10-7-17-11-20/h7,10-11,23H,3-6,8-9H2,1-2H3,(H,19,22,24)/b18-12+
InChIKeyIXDZSMCNNVYTLX-LDADJPATSA-N
MW333.39 g/mol
LogP1.14
Rot. Bonds8

About 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione

1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione (PubChem CID 4873047) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione
PubChem CID4873047
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/CCCn2ccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H23N5O3/c1-3-4-9-21-15(23)13(14(22)19-16(21)24)12(2)18-6-5-8-20-10-7-17-11-20/h7,10-11,23H,3-6,8-9H2,1-2H3,(H,19,22,24)/b18-12+
InChIKeyIXDZSMCNNVYTLX-LDADJPATSA-N
XLogP1.14
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione (CID 4873047) is 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione is CCCCn1c(O)c(/C(C)=N/CCCn2ccnc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is IXDZSMCNNVYTLX-LDADJPATSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-3-4-9-21-15(23)13(14(22)19-16(21)24)12(2)18-6-5-8-20-10-7-17-11-20/h7,10-11,23H,3-6,8-9H2,1-2H3,(H,19,22,24)/b18-12+.
What are the key properties of 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 333.39 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4873047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).