2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine

C14H14BrClN2S — CID 66054946

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
SMILESCc1nc(CSc2ccc(Br)cc2)ncc1C(C)Cl
InChIInChI=1S/C14H14BrClN2S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-11(15)4-6-12/h3-7,9H,8H2,1-2H3
InChIKeyBSQQUEFNQKXKDP-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.14
Rot. Bonds4

About 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine

2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine (PubChem CID 66054946) has the molecular formula C14H14BrClN2S and a molecular weight of 357.70 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
PubChem CID66054946
Molecular FormulaC14H14BrClN2S
Molecular Weight357.70 g/mol
Exact Mass355.97
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
SMILESCc1nc(CSc2ccc(Br)cc2)ncc1C(C)Cl
InChIInChI=1S/C14H14BrClN2S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-11(15)4-6-12/h3-7,9H,8H2,1-2H3
InChIKeyBSQQUEFNQKXKDP-UHFFFAOYSA-N
XLogP5.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine (CID 66054946) is 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine is Cc1nc(CSc2ccc(Br)cc2)ncc1C(C)Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine?
The InChIKey is BSQQUEFNQKXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-11(15)4-6-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine?
2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine has a molecular weight of 357.70 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine is sourced from PubChem (CID 66054946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).