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

C16H17FN4O2 — CID 143871196

IUPAC2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(Cc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C16H17FN4O2/c17-11-3-1-10(2-4-11)7-14-20-15(13(8-18)16(22)21-14)19-12-5-6-23-9-12/h1-4,8,12,18H,5-7,9H2,(H2,19,20,21,22)/b18-8+
InChIKeyHKJUPMNFLXKVTG-QGMBQPNBSA-N
MW316.34 g/mol
LogP1.70
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871196) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871196
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(Cc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C16H17FN4O2/c17-11-3-1-10(2-4-11)7-14-20-15(13(8-18)16(22)21-14)19-12-5-6-23-9-12/h1-4,8,12,18H,5-7,9H2,(H2,19,20,21,22)/b18-8+
InChIKeyHKJUPMNFLXKVTG-QGMBQPNBSA-N
XLogP1.70
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.70
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-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (CID 143871196) is 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC2)nc(Cc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is HKJUPMNFLXKVTG-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-11-3-1-10(2-4-11)7-14-20-15(13(8-18)16(22)21-14)19-12-5-6-23-9-12/h1-4,8,12,18H,5-7,9H2,(H2,19,20,21,22)/b18-8+.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 316.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).