N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide

C14H14N4O4S — CID 18073888

IUPACN-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ncccn1
InChIInChI=1S/C14H14N4O4S/c1-9(23-14-15-6-3-7-16-14)13(19)17-11-8-10(18(20)21)4-5-12(11)22-2/h3-9H,1-2H3,(H,17,19)
InChIKeyUUPNWPIWXZYNOX-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.51
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide

N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide (PubChem CID 18073888) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
PubChem CID18073888
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ncccn1
InChIInChI=1S/C14H14N4O4S/c1-9(23-14-15-6-3-7-16-14)13(19)17-11-8-10(18(20)21)4-5-12(11)22-2/h3-9H,1-2H3,(H,17,19)
InChIKeyUUPNWPIWXZYNOX-UHFFFAOYSA-N
XLogP2.51
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586854
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7965057
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide (CID 18073888) is N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ncccn1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The InChIKey is UUPNWPIWXZYNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-9(23-14-15-6-3-7-16-14)13(19)17-11-8-10(18(20)21)4-5-12(11)22-2/h3-9H,1-2H3,(H,17,19).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide has a molecular weight of 334.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide is sourced from PubChem (CID 18073888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).