N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide

C16H18N8OS — CID 176980414

IUPACN,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide
SMILESN#Cc1c(SC/C(=N/N)NN)nc(=O)[nH]c1N1CCCc2ccccc21
InChIInChI=1S/C16H18N8OS/c17-8-11-14(24-7-3-5-10-4-1-2-6-12(10)24)20-16(25)21-15(11)26-9-13(22-18)23-19/h1-2,4,6H,3,5,7,9,18-19H2,(H,22,23)(H,20,21,25)
InChIKeyMODCWUGLKASXHO-UHFFFAOYSA-N
MW370.44 g/mol
LogP0.55
Rot. Bonds4

About N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide

N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide (PubChem CID 176980414) has the molecular formula C16H18N8OS and a molecular weight of 370.44 g/mol. Its IUPAC name is N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide
PubChem CID176980414
Molecular FormulaC16H18N8OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC NameN,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide
SMILESN#Cc1c(SC/C(=N/N)NN)nc(=O)[nH]c1N1CCCc2ccccc21
InChIInChI=1S/C16H18N8OS/c17-8-11-14(24-7-3-5-10-4-1-2-6-12(10)24)20-16(25)21-15(11)26-9-13(22-18)23-19/h1-2,4,6H,3,5,7,9,18-19H2,(H,22,23)(H,20,21,25)
InChIKeyMODCWUGLKASXHO-UHFFFAOYSA-N
XLogP0.55
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide (CID 176980414) is N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide is N#Cc1c(SC/C(=N/N)NN)nc(=O)[nH]c1N1CCCc2ccccc21.
What is the InChIKey of N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide?
The InChIKey is MODCWUGLKASXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8OS/c17-8-11-14(24-7-3-5-10-4-1-2-6-12(10)24)20-16(25)21-15(11)26-9-13(22-18)23-19/h1-2,4,6H,3,5,7,9,18-19H2,(H,22,23)(H,20,21,25).
What are the key properties of N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide has a molecular weight of 370.44 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 176980414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).