2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one

C13H14N4O3S — CID 62190004

IUPAC2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCNc1ccc(CSc2nccc(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-14-10-4-3-9(7-11(10)17(19)20)8-21-13-15-6-5-12(18)16-13/h3-7,14H,2,8H2,1H3,(H,15,16,18)
InChIKeyVPUZDGNNPBECRS-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.40
Rot. Bonds6

About 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one

2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 62190004) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID62190004
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCNc1ccc(CSc2nccc(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-14-10-4-3-9(7-11(10)17(19)20)8-21-13-15-6-5-12(18)16-13/h3-7,14H,2,8H2,1H3,(H,15,16,18)
InChIKeyVPUZDGNNPBECRS-UHFFFAOYSA-N
XLogP2.40
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 63487108
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CID 62188384
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159
N-ethyl-2-nitro-4-pyrimidin-2-ylaniline
CID 174375978
2-[[2-(ethylamino)-3-pyridinyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62466779
4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
CID 63486419
2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 80654238
2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 114012409
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
CID 107782257

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one (CID 62190004) is 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one is CCNc1ccc(CSc2nccc(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is VPUZDGNNPBECRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-14-10-4-3-9(7-11(10)17(19)20)8-21-13-15-6-5-12(18)16-13/h3-7,14H,2,8H2,1H3,(H,15,16,18).
What are the key properties of 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one?
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 306.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 62190004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).