6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione

C18H20N2O3 — CID 501416

IUPAC6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
SMILESC#CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h1,5-9,13H,10-12H2,2-3H3,(H,19,21,22)
InChIKeyDVMQQOFSSHKVQE-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.86
Rot. Bonds6

About 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione

6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione (PubChem CID 501416) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
PubChem CID501416
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
SMILESC#CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h1,5-9,13H,10-12H2,2-3H3,(H,19,21,22)
InChIKeyDVMQQOFSSHKVQE-UHFFFAOYSA-N
XLogP1.86
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione (CID 501416) is 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione is C#CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
The InChIKey is DVMQQOFSSHKVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h1,5-9,13H,10-12H2,2-3H3,(H,19,21,22).
What are the key properties of 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione has a molecular weight of 312.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 501416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).