6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione

C21H24N4O4 — CID 2388927

IUPAC6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione
SMILESCOc1ccc(CCNc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27)
InChIKeyVBIJPPJDAHWQJE-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.84
Rot. Bonds8

About 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione (PubChem CID 2388927) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione
PubChem CID2388927
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione
SMILESCOc1ccc(CCNc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27)
InChIKeyVBIJPPJDAHWQJE-UHFFFAOYSA-N
XLogP1.84
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione (CID 2388927) is 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione is COc1ccc(CCNc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione?
The InChIKey is VBIJPPJDAHWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27).
What are the key properties of 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione has a molecular weight of 396.45 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 2388927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).