5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline

C25H27F2N7O2 — CID 157034248

IUPAC5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline
SMILESC=Cn1nc(-c2c[nH]c(=O)[nH]c2=O)cc(C2CC2)/c1=N/C.[H]/N=C/c1ccccc1NCC1CC1(F)F
InChIInChI=1S/C14H15N5O2.C11H12F2N2/c1-3-19-12(15-2)9(8-4-5-8)6-11(18-19)10-7-16-14(21)17-13(10)20;12-11(13)5-9(11)7-15-10-4-2-1-3-8(10)6-14/h3,6-8H,1,4-5H2,2H3,(H2,16,17,20,21);1-4,6,9,14-15H,5,7H2/b15-12-;14-6+
InChIKeyKDZDJRFGXDGHGC-XEPVGJPGSA-N
MW495.53 g/mol
LogP3.19
Rot. Bonds7

About 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline

5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline (PubChem CID 157034248) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline
PubChem CID157034248
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline
SMILESC=Cn1nc(-c2c[nH]c(=O)[nH]c2=O)cc(C2CC2)/c1=N/C.[H]/N=C/c1ccccc1NCC1CC1(F)F
InChIInChI=1S/C14H15N5O2.C11H12F2N2/c1-3-19-12(15-2)9(8-4-5-8)6-11(18-19)10-7-16-14(21)17-13(10)20;12-11(13)5-9(11)7-15-10-4-2-1-3-8(10)6-14/h3,6-8H,1,4-5H2,2H3,(H2,16,17,20,21);1-4,6,9,14-15H,5,7H2/b15-12-;14-6+
InChIKeyKDZDJRFGXDGHGC-XEPVGJPGSA-N
XLogP3.19
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline?
The IUPAC name of 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline (CID 157034248) is 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline.
What is the SMILES notation for 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline?
The canonical SMILES for 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline is C=Cn1nc(-c2c[nH]c(=O)[nH]c2=O)cc(C2CC2)/c1=N/C.[H]/N=C/c1ccccc1NCC1CC1(F)F.
What is the InChIKey of 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline?
The InChIKey is KDZDJRFGXDGHGC-XEPVGJPGSA-N. The full InChI is InChI=1S/C14H15N5O2.C11H12F2N2/c1-3-19-12(15-2)9(8-4-5-8)6-11(18-19)10-7-16-14(21)17-13(10)20;12-11(13)5-9(11)7-15-10-4-2-1-3-8(10)6-14/h3,6-8H,1,4-5H2,2H3,(H2,16,17,20,21);1-4,6,9,14-15H,5,7H2/b15-12-;14-6+.
What are the key properties of 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline?
5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline has a molecular weight of 495.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1-ethenyl-6-methyliminopyridazin-3-yl)-1H-pyrimidine-2,4-dione;N-[(2,2-difluorocyclopropyl)methyl]-2-methanimidoylaniline is sourced from PubChem (CID 157034248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).