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

C17H19N3O3S — CID 652943

IUPAC2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-14-4-2-13(3-5-14)15-6-7-18-17(19-15)24-12-16(21)20-8-10-23-11-9-20/h2-7H,8-12H2,1H3
InChIKeyLJAVIEUWQYYONW-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.10
Rot. Bonds5

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

2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 652943) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID652943
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-14-4-2-13(3-5-14)15-6-7-18-17(19-15)24-12-16(21)20-8-10-23-11-9-20/h2-7H,8-12H2,1H3
InChIKeyLJAVIEUWQYYONW-UHFFFAOYSA-N
XLogP2.10
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4,4-Bipyrimidin]-6(1h)-one, 2-[(2s)-2-(2-methoxyphenyl)-4-morpholinyl]-1-methyl-
CID 57798492
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
1-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 4193530
(S)-6-(2-(2-methoxyphenyl)morpholino)-1-methyl-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 51346932
2-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798480
(S)-2-[2-(4-Methoxyphenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-yl-3H-pyrimidin-4-one
CID 57798603
4-(4-Methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 2810255
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-1-(2,6-dimethyl-morpholin-4-yl)-ethanone
CID 654299
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688
N-benzyl-2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-methylacetamide
CID 1166030
4-(3-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoyl)morpholine
CID 2196577

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone (CID 652943) is 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone is COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is LJAVIEUWQYYONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-22-14-4-2-13(3-5-14)15-6-7-18-17(19-15)24-12-16(21)20-8-10-23-11-9-20/h2-7H,8-12H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone?
2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 345.42 g/mol, XLogP of 2.10, 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)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 652943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).