2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one

C15H17N3O3S — CID 135402761

IUPAC2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc([N+](=O)[O-])c2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-3-10(2)22-15-16-12(9-14(19)17-15)7-11-5-4-6-13(8-11)18(20)21/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,19)
InChIKeyMPHANATUQIGHMY-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.16
Rot. Bonds6

About 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402761) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402761
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc([N+](=O)[O-])c2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-3-10(2)22-15-16-12(9-14(19)17-15)7-11-5-4-6-13(8-11)18(20)21/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,19)
InChIKeyMPHANATUQIGHMY-UHFFFAOYSA-N
XLogP3.16
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.16
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'}

Analyze 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Hydroxy-3-[(6-Oxo-4-Phenyl-1,6-Dihydropyrimidin-2-Yl)sulfanyl]propanamide
CID 135541986
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797315
2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-3-methyl-4(3H)-pyrimidinone
CID 822154
2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-4(3H)-pyrimidinone
CID 822155
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
2-[(4-Nitrobenzyl)thio]-6-oxo-4-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135410602
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
CID 135797270
3-Methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197588
6-methyl-3-((3-nitrobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 86261587
4-[(2-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402760
5-methyl-4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402769
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465424

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one (CID 135402761) is 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc([N+](=O)[O-])c2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is MPHANATUQIGHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-10(2)22-15-16-12(9-14(19)17-15)7-11-5-4-6-13(8-11)18(20)21/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,19).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 319.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).