4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

C10H10ClN3O — CID 106196454

IUPAC4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESC#CC(C)Nc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C10H10ClN3O/c1-4-6(2)12-10-8(5-15)9(11)13-7(3)14-10/h1,5-6H,2-3H3,(H,12,13,14)
InChIKeyGVDRMNNVSOEMSQ-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.68
Rot. Bonds3

About 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 106196454) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID106196454
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESC#CC(C)Nc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C10H10ClN3O/c1-4-6(2)12-10-8(5-15)9(11)13-7(3)14-10/h1,5-6H,2-3H3,(H,12,13,14)
InChIKeyGVDRMNNVSOEMSQ-UHFFFAOYSA-N
XLogP1.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 106196454) is 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is C#CC(C)Nc1nc(C)nc(Cl)c1C=O.
What is the InChIKey of 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is GVDRMNNVSOEMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-4-6(2)12-10-8(5-15)9(11)13-7(3)14-10/h1,5-6H,2-3H3,(H,12,13,14).
What are the key properties of 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 223.66 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 106196454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).