4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde

C11H14ClN3O2 — CID 80731664

IUPAC4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2CCOCC2)n1
InChIInChI=1S/C11H14ClN3O2/c1-7-13-10(12)9(6-16)11(14-7)15-8-2-4-17-5-3-8/h6,8H,2-5H2,1H3,(H,13,14,15)
InChIKeyWJQWAYBBWNEHFJ-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.84
Rot. Bonds3

About 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde (PubChem CID 80731664) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
PubChem CID80731664
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2CCOCC2)n1
InChIInChI=1S/C11H14ClN3O2/c1-7-13-10(12)9(6-16)11(14-7)15-8-2-4-17-5-3-8/h6,8H,2-5H2,1H3,(H,13,14,15)
InChIKeyWJQWAYBBWNEHFJ-UHFFFAOYSA-N
XLogP1.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde (CID 80731664) is 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC2CCOCC2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
The InChIKey is WJQWAYBBWNEHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-7-13-10(12)9(6-16)11(14-7)15-8-2-4-17-5-3-8/h6,8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde has a molecular weight of 255.70 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(oxan-4-ylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80731664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).