2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde

C11H17N3O — CID 96616634

IUPAC2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde
SMILESCN(C)CCCCc1ncc(C=O)cn1
InChIInChI=1S/C11H17N3O/c1-14(2)6-4-3-5-11-12-7-10(9-15)8-13-11/h7-9H,3-6H2,1-2H3
InChIKeyXJBLQFXEQKBEGL-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.17
Rot. Bonds6

About 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde

2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde (PubChem CID 96616634) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde
PubChem CID96616634
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde
SMILESCN(C)CCCCc1ncc(C=O)cn1
InChIInChI=1S/C11H17N3O/c1-14(2)6-4-3-5-11-12-7-10(9-15)8-13-11/h7-9H,3-6H2,1-2H3
InChIKeyXJBLQFXEQKBEGL-UHFFFAOYSA-N
XLogP1.17
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde (CID 96616634) is 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde is CN(C)CCCCc1ncc(C=O)cn1.
What is the InChIKey of 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde?
The InChIKey is XJBLQFXEQKBEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-14(2)6-4-3-5-11-12-7-10(9-15)8-13-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde?
2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde has a molecular weight of 207.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 96616634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).