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

C16H16ClFN4O2 — CID 143871251

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H16ClFN4O2/c17-12-5-9(1-2-13(12)18)6-14-21-15(11(7-19)16(23)22-14)20-10-3-4-24-8-10/h1-2,5,7,10,19H,3-4,6,8H2,(H2,20,21,22,23)/b19-7+
InChIKeyKDYQOEXBBIUWHU-FBCYGCLPSA-N
MW350.78 g/mol
LogP2.35
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871251) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871251
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H16ClFN4O2/c17-12-5-9(1-2-13(12)18)6-14-21-15(11(7-19)16(23)22-14)20-10-3-4-24-8-10/h1-2,5,7,10,19H,3-4,6,8H2,(H2,20,21,22,23)/b19-7+
InChIKeyKDYQOEXBBIUWHU-FBCYGCLPSA-N
XLogP2.35
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.35
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-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (CID 143871251) is 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC2)nc(Cc2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is KDYQOEXBBIUWHU-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c17-12-5-9(1-2-13(12)18)6-14-21-15(11(7-19)16(23)22-14)20-10-3-4-24-8-10/h1-2,5,7,10,19H,3-4,6,8H2,(H2,20,21,22,23)/b19-7+.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
2-[(3-chloro-4-fluorophenyl)methyl]-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 350.78 g/mol, XLogP of 2.35, 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-(oxolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).