6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione

C16H20N4O3 — CID 5017987

IUPAC6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione
SMILESNc1c(NCC2CCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H20N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10,17H2,(H,19,21,22)
InChIKeyNWLKCGNIXRBJHY-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.76
Rot. Bonds5

About 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione

6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione (PubChem CID 5017987) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione
PubChem CID5017987
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione
SMILESNc1c(NCC2CCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H20N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10,17H2,(H,19,21,22)
InChIKeyNWLKCGNIXRBJHY-UHFFFAOYSA-N
XLogP0.76
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione (CID 5017987) is 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione is Nc1c(NCC2CCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione?
The InChIKey is NWLKCGNIXRBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10,17H2,(H,19,21,22).
What are the key properties of 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione?
6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione has a molecular weight of 316.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-(oxolan-2-ylmethylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 5017987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).