N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide

C16H15F3N8O — CID 145025590

IUPACN'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide
SMILESN/C=N\C(N)=N\c1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F
InChIInChI=1S/C16H15F3N8O/c17-16(18,19)10-6-22-15(27-13(10)26-14(21)23-7-20)24-9-2-3-11-8(5-9)1-4-12(28)25-11/h2-3,5-7H,1,4H2,(H,25,28)(H5,20,21,22,23,24,26,27)
InChIKeyBOPJPIPWCZKBAT-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.06
Rot. Bonds3

About N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide

N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide (PubChem CID 145025590) has the molecular formula C16H15F3N8O and a molecular weight of 392.35 g/mol. Its IUPAC name is N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide.

Molecular Properties

Compound NameN'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide
PubChem CID145025590
Molecular FormulaC16H15F3N8O
Molecular Weight392.35 g/mol
Exact Mass392.13
IUPAC NameN'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide
SMILESN/C=N\C(N)=N\c1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F
InChIInChI=1S/C16H15F3N8O/c17-16(18,19)10-6-22-15(27-13(10)26-14(21)23-7-20)24-9-2-3-11-8(5-9)1-4-12(28)25-11/h2-3,5-7H,1,4H2,(H,25,28)(H5,20,21,22,23,24,26,27)
InChIKeyBOPJPIPWCZKBAT-UHFFFAOYSA-N
XLogP2.06
TPSA143.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide?
The IUPAC name of N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide (CID 145025590) is N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide.
What is the SMILES notation for N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide?
The canonical SMILES for N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide is N/C=N\C(N)=N\c1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.
What is the InChIKey of N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide?
The InChIKey is BOPJPIPWCZKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N8O/c17-16(18,19)10-6-22-15(27-13(10)26-14(21)23-7-20)24-9-2-3-11-8(5-9)1-4-12(28)25-11/h2-3,5-7H,1,4H2,(H,25,28)(H5,20,21,22,23,24,26,27).
What are the key properties of N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide?
N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide has a molecular weight of 392.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamimidoyl]methanimidamide is sourced from PubChem (CID 145025590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).