2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone

C18H21N3O3S — CID 3431885

IUPAC2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13-11-16(14-3-5-15(23-2)6-4-14)20-18(19-13)25-12-17(22)21-7-9-24-10-8-21/h3-6,11H,7-10,12H2,1-2H3
InChIKeyCPVIWWAFPGIDDP-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.41
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone

2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 3431885) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID3431885
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13-11-16(14-3-5-15(23-2)6-4-14)20-18(19-13)25-12-17(22)21-7-9-24-10-8-21/h3-6,11H,7-10,12H2,1-2H3
InChIKeyCPVIWWAFPGIDDP-UHFFFAOYSA-N
XLogP2.41
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone (CID 3431885) is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone is COc1ccc(-c2cc(C)nc(SCC(=O)N3CCOCC3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is CPVIWWAFPGIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-11-16(14-3-5-15(23-2)6-4-14)20-18(19-13)25-12-17(22)21-7-9-24-10-8-21/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 359.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 3431885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).