2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

C17H18ClFN4O2 — CID 143871177

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCOC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C17H18ClFN4O2/c18-13-6-10(3-4-14(13)19)7-15-22-16(12(8-20)17(24)23-15)21-11-2-1-5-25-9-11/h3-4,6,8,11,20H,1-2,5,7,9H2,(H2,21,22,23,24)/b20-8+
InChIKeyILGXAKQQDFXQAB-DNTJNYDQSA-N
MW364.81 g/mol
LogP2.74
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871177) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871177
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCOC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C17H18ClFN4O2/c18-13-6-10(3-4-14(13)19)7-15-22-16(12(8-20)17(24)23-15)21-11-2-1-5-25-9-11/h3-4,6,8,11,20H,1-2,5,7,9H2,(H2,21,22,23,24)/b20-8+
InChIKeyILGXAKQQDFXQAB-DNTJNYDQSA-N
XLogP2.74
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (CID 143871177) is 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCCOC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ILGXAKQQDFXQAB-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c18-13-6-10(3-4-14(13)19)7-15-22-16(12(8-20)17(24)23-15)21-11-2-1-5-25-9-11/h3-4,6,8,11,20H,1-2,5,7,9H2,(H2,21,22,23,24)/b20-8+.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 364.81 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).