5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine

C16H17ClN2O — CID 65406034

IUPAC5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine
SMILESCc1nc(C2CCOc3ccccc32)ncc1C(C)Cl
InChIInChI=1S/C16H17ClN2O/c1-10(17)14-9-18-16(19-11(14)2)13-7-8-20-15-6-4-3-5-12(13)15/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyHNNONZKSASDJIW-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.00
Rot. Bonds2

About 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine

5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine (PubChem CID 65406034) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine
PubChem CID65406034
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine
SMILESCc1nc(C2CCOc3ccccc32)ncc1C(C)Cl
InChIInChI=1S/C16H17ClN2O/c1-10(17)14-9-18-16(19-11(14)2)13-7-8-20-15-6-4-3-5-12(13)15/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyHNNONZKSASDJIW-UHFFFAOYSA-N
XLogP4.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431983
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 102660966
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
4-amino-2-(3,4-dihydro-2H-chromen-4-yl)-6-methylpyrimidine-5-carboxylic acid
CID 116647303
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
5-(1-chloroethyl)-4-methyl-2-(2-methylcyclopropyl)pyrimidine
CID 65419793
2-(3,4-dihydro-2H-chromen-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476665
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404496
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 65404677
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 65408494
3-cyclopropyl-5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazole
CID 55227631
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 65407342

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine?
The IUPAC name of 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine (CID 65406034) is 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine is Cc1nc(C2CCOc3ccccc32)ncc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine?
The InChIKey is HNNONZKSASDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10(17)14-9-18-16(19-11(14)2)13-7-8-20-15-6-4-3-5-12(13)15/h3-6,9-10,13H,7-8H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine?
5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine has a molecular weight of 288.78 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine is sourced from PubChem (CID 65406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).