4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine

C15H16Cl2N2S — CID 66094848

IUPAC4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
SMILESCc1ccccc1SCc1nc(Cl)c(C(C)C)c(Cl)n1
InChIInChI=1S/C15H16Cl2N2S/c1-9(2)13-14(16)18-12(19-15(13)17)8-20-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
InChIKeyPFZWVBBLUNORLC-UHFFFAOYSA-N
MW327.28 g/mol
LogP5.51
Rot. Bonds4

About 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine

4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine (PubChem CID 66094848) has the molecular formula C15H16Cl2N2S and a molecular weight of 327.28 g/mol. Its IUPAC name is 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
PubChem CID66094848
Molecular FormulaC15H16Cl2N2S
Molecular Weight327.28 g/mol
Exact Mass326.04
IUPAC Name4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
SMILESCc1ccccc1SCc1nc(Cl)c(C(C)C)c(Cl)n1
InChIInChI=1S/C15H16Cl2N2S/c1-9(2)13-14(16)18-12(19-15(13)17)8-20-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
InChIKeyPFZWVBBLUNORLC-UHFFFAOYSA-N
XLogP5.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.28
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylphenyl)sulfanylmethyl]-6-propan-2-yl-1,3,5-triazin-2-amine
CID 66097202
4-chloro-6-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine
CID 66094645
4,6-dichloro-2-[(2-chlorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66153320
3,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 62884951
4-methyl-6-[(2-methylphenyl)sulfanylmethyl]-1,3,5-triazin-2-amine
CID 66096995
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
1-[4,6-dimethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]-N-methylmethanamine
CID 66096153
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66087152
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
5-ethyl-6-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66096359
3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66094246
N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66098036

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
The IUPAC name of 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine (CID 66094848) is 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine is Cc1ccccc1SCc1nc(Cl)c(C(C)C)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
The InChIKey is PFZWVBBLUNORLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2S/c1-9(2)13-14(16)18-12(19-15(13)17)8-20-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3.
What are the key properties of 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine has a molecular weight of 327.28 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine is sourced from PubChem (CID 66094848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).