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

C15H14ClN3O2 — CID 80726070

IUPAC4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC2Cc3ccccc3O2)n1
InChIInChI=1S/C15H14ClN3O2/c1-9-18-14(16)12(8-20)15(19-9)17-7-11-6-10-4-2-3-5-13(10)21-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyGJDBGABFVFUUCT-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.67
Rot. Bonds4

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

4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80726070) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80726070
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC2Cc3ccccc3O2)n1
InChIInChI=1S/C15H14ClN3O2/c1-9-18-14(16)12(8-20)15(19-9)17-7-11-6-10-4-2-3-5-13(10)21-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyGJDBGABFVFUUCT-UHFFFAOYSA-N
XLogP2.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80822499
3-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrazin-2-amine
CID 62234283
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-methylpyridine-3-carboxylic acid
CID 62710131
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4,5-dimethyl-1,3-thiazol-2-amine
CID 65169646
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylpyridin-2-amine
CID 79718777
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-methylpyrimidin-2-amine
CID 63208579
2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 61045608
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-methylpyridazin-3-amine
CID 61311188
6-chloro-4-N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrimidine-2,4-diamine
CID 32877213
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
methyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 80569197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde (CID 80726070) is 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCC2Cc3ccccc3O2)n1.
What is the InChIKey of 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is GJDBGABFVFUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-18-14(16)12(8-20)15(19-9)17-7-11-6-10-4-2-3-5-13(10)21-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 303.75 g/mol, XLogP of 2.67, 4 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-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).