6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H13N3O4S — CID 112720693

IUPAC6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-2-9-8(12(18)15-13(21)14-9)5-7-3-4-11(17)10(6-7)16(19)20/h3-4,6,17H,2,5H2,1H3,(H2,14,15,18,21)
InChIKeyKTJFSJSPZDNBCJ-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.20
Rot. Bonds4

About 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 112720693) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID112720693
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-2-9-8(12(18)15-13(21)14-9)5-7-3-4-11(17)10(6-7)16(19)20/h3-4,6,17H,2,5H2,1H3,(H2,14,15,18,21)
InChIKeyKTJFSJSPZDNBCJ-UHFFFAOYSA-N
XLogP2.20
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.20
H-Bond Donors ≤ 53
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

5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950685
6-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927716
2-nitro-4-octadecylphenol
CID 19847264
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
CID 142924077
5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954837
5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83956134
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 112720994
6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953335

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 112720693) is 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KTJFSJSPZDNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-9-8(12(18)15-13(21)14-9)5-7-3-4-11(17)10(6-7)16(19)20/h3-4,6,17H,2,5H2,1H3,(H2,14,15,18,21).
What are the key properties of 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 307.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 112720693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).