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

C16H18N4O4S — CID 46134948

IUPAC[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C16H18N4O4S/c1-10-13(15(21)19-5-7-24-8-6-19)14(18-16(25)17-10)11-3-2-4-12(9-11)20(22)23/h2-4,9,14H,5-8H2,1H3,(H2,17,18,25)
InChIKeyGIZXTICSDWYNBK-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.25
Rot. Bonds3

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

[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 46134948) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID46134948
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C16H18N4O4S/c1-10-13(15(21)19-5-7-24-8-6-19)14(18-16(25)17-10)11-3-2-4-12(9-11)20(22)23/h2-4,9,14H,5-8H2,1H3,(H2,17,18,25)
InChIKeyGIZXTICSDWYNBK-UHFFFAOYSA-N
XLogP1.25
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7859084
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
[(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
(4R)-6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720780
6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4076839
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 35693053
N-(3-chloro-2-methylphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2887114
[4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802526
(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
(4S)-4-(3-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 886722

Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 46134948) is [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1.
What is the InChIKey of [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is GIZXTICSDWYNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10-13(15(21)19-5-7-24-8-6-19)14(18-16(25)17-10)11-3-2-4-12(9-11)20(22)23/h2-4,9,14H,5-8H2,1H3,(H2,17,18,25).
What are the key properties of [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 362.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46134948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).