2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one

C13H14ClN3O3S — CID 70829823

IUPAC2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCC1N=C(SCc2cc([N+](=O)[O-])ccc2Cl)NC(=O)C1C
InChIInChI=1S/C13H14ClN3O3S/c1-7-8(2)15-13(16-12(7)18)21-6-9-5-10(17(19)20)3-4-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,15,16,18)
InChIKeyHHQLDXBTCCSVBN-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.99
Rot. Bonds3

About 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 70829823) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID70829823
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCC1N=C(SCc2cc([N+](=O)[O-])ccc2Cl)NC(=O)C1C
InChIInChI=1S/C13H14ClN3O3S/c1-7-8(2)15-13(16-12(7)18)21-6-9-5-10(17(19)20)3-4-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,15,16,18)
InChIKeyHHQLDXBTCCSVBN-UHFFFAOYSA-N
XLogP2.99
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione
CID 805029
N-[4-acetyl-5-(2-chloro-5-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 4198336
(E)-2-((4-chlorophenyl)imino)-5-(3-nitrobenzyl)thiazolidin-4-one
CID 86261402
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70835892
4-amino-2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135501641
4-amino-2-[(5-chloro-2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136292914
2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43350238
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43350565
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70836064
(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate
CID 91609458
2-{[(2-Chloro-5-nitrophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-ol
CID 135953406
2-{[(2-Chloro-4-nitrophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-ol
CID 136078726

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one (CID 70829823) is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one is CC1N=C(SCc2cc([N+](=O)[O-])ccc2Cl)NC(=O)C1C.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is HHQLDXBTCCSVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-7-8(2)15-13(16-12(7)18)21-6-9-5-10(17(19)20)3-4-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one?
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 327.79 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 70829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).