1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one

C25H20ClFN6O3 — CID 134823273

IUPAC1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one
SMILESO=C1C(Nc2ccon2)CN=C(Nc2ccc(Oc3ccc(F)cn3)cc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN6O3/c26-17-3-1-16(2-4-17)15-33-24(34)21(31-22-11-12-35-32-22)14-29-25(33)30-19-6-8-20(9-7-19)36-23-10-5-18(27)13-28-23/h1-13,21H,14-15H2,(H,29,30)(H,31,32)
InChIKeyVAFJJTWJFDTZHA-UHFFFAOYSA-N
MW506.93 g/mol
LogP4.95
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one

1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one (PubChem CID 134823273) has the molecular formula C25H20ClFN6O3 and a molecular weight of 506.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one
PubChem CID134823273
Molecular FormulaC25H20ClFN6O3
Molecular Weight506.93 g/mol
Exact Mass506.13
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one
SMILESO=C1C(Nc2ccon2)CN=C(Nc2ccc(Oc3ccc(F)cn3)cc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN6O3/c26-17-3-1-16(2-4-17)15-33-24(34)21(31-22-11-12-35-32-22)14-29-25(33)30-19-6-8-20(9-7-19)36-23-10-5-18(27)13-28-23/h1-13,21H,14-15H2,(H,29,30)(H,31,32)
InChIKeyVAFJJTWJFDTZHA-UHFFFAOYSA-N
XLogP4.95
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one (CID 134823273) is 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one is O=C1C(Nc2ccon2)CN=C(Nc2ccc(Oc3ccc(F)cn3)cc2)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one?
The InChIKey is VAFJJTWJFDTZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3/c26-17-3-1-16(2-4-17)15-33-24(34)21(31-22-11-12-35-32-22)14-29-25(33)30-19-6-8-20(9-7-19)36-23-10-5-18(27)13-28-23/h1-13,21H,14-15H2,(H,29,30)(H,31,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one?
1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one has a molecular weight of 506.93 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-5-(1,2-oxazol-3-ylamino)-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 134823273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).