1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione

C18H23N3O5 — CID 1402611

IUPAC1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc(C/N=C/c2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C18H23N3O5/c1-18(2,3)21-16(23)14(15(22)20-17(21)24)10-19-9-11-6-12(25-4)8-13(7-11)26-5/h6-8,10,23H,9H2,1-5H3,(H,20,22,24)/b19-10+
InChIKeyPAHRHPPFEFFKJR-VXLYETTFSA-N
MW361.40 g/mol
LogP1.63
Rot. Bonds5

About 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione

1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1402611) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1402611
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc(C/N=C/c2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C18H23N3O5/c1-18(2,3)21-16(23)14(15(22)20-17(21)24)10-19-9-11-6-12(25-4)8-13(7-11)26-5/h6-8,10,23H,9H2,1-5H3,(H,20,22,24)/b19-10+
InChIKeyPAHRHPPFEFFKJR-VXLYETTFSA-N
XLogP1.63
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 1402611) is 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione is COc1cc(C/N=C/c2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc(OC)c1.
What is the InChIKey of 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PAHRHPPFEFFKJR-VXLYETTFSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-18(2,3)21-16(23)14(15(22)20-17(21)24)10-19-9-11-6-12(25-4)8-13(7-11)26-5/h6-8,10,23H,9H2,1-5H3,(H,20,22,24)/b19-10+.
What are the key properties of 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 361.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1402611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).