1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione

C12H21N3O3 — CID 3645072

IUPAC1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCNCCO
InChIInChI=1S/C12H21N3O3/c1-10-9-11(17)14(2)12(18)15(10)7-4-3-5-13-6-8-16/h9,13,16H,3-8H2,1-2H3
InChIKeyQDLMSKOYWXVVQJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.78
Rot. Bonds7

About 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione

1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 3645072) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione
PubChem CID3645072
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCNCCO
InChIInChI=1S/C12H21N3O3/c1-10-9-11(17)14(2)12(18)15(10)7-4-3-5-13-6-8-16/h9,13,16H,3-8H2,1-2H3
InChIKeyQDLMSKOYWXVVQJ-UHFFFAOYSA-N
XLogP-0.78
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 2802244
CID 2802244
CID 70528
CID 70528
CID 819272
CID 819272
CID 12703038
CID 12703038
CID 2056159
CID 2056159
CID 2149946
CID 2149946
CID 21590471
CID 21590471
CID 1712440
CID 1712440
CID 2783724
CID 2783724
CID 129807550
CID 129807550
CID 91843261
CID 91843261
CID 90486342
CID 90486342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione (CID 3645072) is 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCNCCO.
What is the InChIKey of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is QDLMSKOYWXVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-10-9-11(17)14(2)12(18)15(10)7-4-3-5-13-6-8-16/h9,13,16H,3-8H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione?
1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 255.32 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylamino)butyl]-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 3645072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).