4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine

C18H15BrN2OS — CID 1476691

IUPAC4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine
SMILESCOCc1cc(Sc2ccc(Br)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H15BrN2OS/c1-22-12-15-11-17(23-16-9-7-14(19)8-10-16)21-18(20-15)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyZDVQZJOKZWATLC-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.20
Rot. Bonds5

About 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine

4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine (PubChem CID 1476691) has the molecular formula C18H15BrN2OS and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine
PubChem CID1476691
Molecular FormulaC18H15BrN2OS
Molecular Weight387.30 g/mol
Exact Mass386.01
IUPAC Name4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine
SMILESCOCc1cc(Sc2ccc(Br)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H15BrN2OS/c1-22-12-15-11-17(23-16-9-7-14(19)8-10-16)21-18(20-15)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyZDVQZJOKZWATLC-UHFFFAOYSA-N
XLogP5.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-Dichlorophenyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine
CID 1476690
{6-[(4-Chlorophenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}methyl methyl ether
CID 1479483
4-[(2,6-Dichlorophenyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine
CID 1476689
Methyl (2-phenyl-6-{[3-(trifluoromethyl)benzyl]sulfanyl}-4-pyrimidinyl)methyl ether
CID 1479484
4-(Methoxymethyl)-6-[(4-methylphenyl)methylsulfanyl]-2-phenylpyrimidine
CID 1476711
4-(Methoxymethyl)-6-[(4-methylbenzyl)sulfanyl]-2-phenylpyrimidine
CID 24213910
2-[(4-Bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66055133
5-Bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 66296225
5-bromo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 66297386
5-Bromo-6-(methoxymethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66298592
5-Bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66298980
5-Bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66299571

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine (CID 1476691) is 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine is COCc1cc(Sc2ccc(Br)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine?
The InChIKey is ZDVQZJOKZWATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2OS/c1-22-12-15-11-17(23-16-9-7-14(19)8-10-16)21-18(20-15)13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine?
4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine has a molecular weight of 387.30 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-6-(methoxymethyl)-2-phenylpyrimidine is sourced from PubChem (CID 1476691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).