[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium

C17H19ClFN4O2+ — CID 147427557

IUPAC[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium
SMILES[H]/N=C/c1c([NH2+]C2CCOCC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C17H18ClFN4O2/c18-13-7-10(1-2-14(13)19)8-15-22-16(12(9-20)17(24)23-15)21-11-3-5-25-6-4-11/h1-2,7,9,11,20H,3-6,8H2,(H2,21,22,23,24)/p+1/b20-9+
InChIKeyDTRUHOZLZQMZHN-AWQFTUOYSA-O
MW365.82 g/mol
LogP1.52
Rot. Bonds5

About [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium

[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium (PubChem CID 147427557) has the molecular formula C17H19ClFN4O2+ and a molecular weight of 365.82 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium
PubChem CID147427557
Molecular FormulaC17H19ClFN4O2+
Molecular Weight365.82 g/mol
Exact Mass365.12
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium
SMILES[H]/N=C/c1c([NH2+]C2CCOCC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C17H18ClFN4O2/c18-13-7-10(1-2-14(13)19)8-15-22-16(12(9-20)17(24)23-15)21-11-3-5-25-6-4-11/h1-2,7,9,11,20H,3-6,8H2,(H2,21,22,23,24)/p+1/b20-9+
InChIKeyDTRUHOZLZQMZHN-AWQFTUOYSA-O
XLogP1.52
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-4-one
CID 70246424
2-[(2-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136420864
2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871165
2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871177
2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871190
2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 143871196
5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
CID 143871242
2-[(2,3-difluorophenyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871243
2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 143871251
2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135995017
2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane
CID 142863705
2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one
CID 142964039

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium (CID 147427557) is [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium is [H]/N=C/c1c([NH2+]C2CCOCC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium?
The InChIKey is DTRUHOZLZQMZHN-AWQFTUOYSA-O. The full InChI is InChI=1S/C17H18ClFN4O2/c18-13-7-10(1-2-14(13)19)8-15-22-16(12(9-20)17(24)23-15)21-11-3-5-25-6-4-11/h1-2,7,9,11,20H,3-6,8H2,(H2,21,22,23,24)/p+1/b20-9+.
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium?
[2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium has a molecular weight of 365.82 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-6-oxo-1H-pyrimidin-4-yl]-(oxan-4-yl)azanium is sourced from PubChem (CID 147427557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).