4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde

C14H12ClN3O2 — CID 80726296

IUPAC4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2COc3ccccc32)n1
InChIInChI=1S/C14H12ClN3O2/c1-8-16-13(15)10(6-19)14(17-8)18-11-7-20-12-5-3-2-4-9(11)12/h2-6,11H,7H2,1H3,(H,16,17,18)
InChIKeyRSMZGUNPXBHURD-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.80
Rot. Bonds3

About 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80726296) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80726296
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2COc3ccccc32)n1
InChIInChI=1S/C14H12ClN3O2/c1-8-16-13(15)10(6-19)14(17-8)18-11-7-20-12-5-3-2-4-9(11)12/h2-6,11H,7H2,1H3,(H,16,17,18)
InChIKeyRSMZGUNPXBHURD-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.80
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-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde (CID 80726296) is 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC2COc3ccccc32)n1.
What is the InChIKey of 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is RSMZGUNPXBHURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-8-16-13(15)10(6-19)14(17-8)18-11-7-20-12-5-3-2-4-9(11)12/h2-6,11H,7H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 289.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).