[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

C17H19F2N3O3S — CID 7799709

IUPAC[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(OC(F)F)cc2)NC(=S)N1
InChIInChI=1S/C17H19F2N3O3S/c1-10-13(15(23)22-6-8-24-9-7-22)14(21-17(26)20-10)11-2-4-12(5-3-11)25-16(18)19/h2-5,14,16H,6-9H2,1H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyJAHUIKHVCCAURZ-AWEZNQCLSA-N
MW383.42 g/mol
LogP1.94
Rot. Bonds4

About [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 7799709) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID7799709
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(OC(F)F)cc2)NC(=S)N1
InChIInChI=1S/C17H19F2N3O3S/c1-10-13(15(23)22-6-8-24-9-7-22)14(21-17(26)20-10)11-2-4-12(5-3-11)25-16(18)19/h2-5,14,16H,6-9H2,1H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyJAHUIKHVCCAURZ-AWEZNQCLSA-N
XLogP1.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 35693053
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799345
[(4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7797573
[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7859084
[(4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7800130
[6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3386685
(4S)-4-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7815899
[4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802526
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 51929905

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 7799709) is [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(OC(F)F)cc2)NC(=S)N1.
What is the InChIKey of [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is JAHUIKHVCCAURZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-10-13(15(23)22-6-8-24-9-7-22)14(21-17(26)20-10)11-2-4-12(5-3-11)25-16(18)19/h2-5,14,16H,6-9H2,1H3,(H2,20,21,26)/t14-/m0/s1.
What are the key properties of [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 383.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 7799709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).