N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide

C25H25ClN6O5 — CID 134823248

About N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide

N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide (PubChem CID 134823248) has the molecular formula C25H25ClN6O5 and a molecular weight of 524.97 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide
• PubChem CID: 134823248
• Molecular Formula: C25H25ClN6O5
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.16
• IUPAC Name: N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide
• SMILES: O=C(NC1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cn2)C1=O)C1CCOCC1
• InChI: InChI=1S/C25H25ClN6O5/c26-17-1-2-19(27-13-17)15-32-24(34)21(30-23(33)16-7-10-35-11-8-16)14-28-25(32)29-18-3-5-20(6-4-18)37-22-9-12-36-31-22/h1-6,9,12-13,16,21H,7-8,10-11,14-15H2,(H,28,29)(H,30,33)
• InChIKey: XSNXDIAWIHAIRG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 131.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide?

The IUPAC name of N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide (CID 134823248) is N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide?

The canonical SMILES for N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide is O=C(NC1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cn2)C1=O)C1CCOCC1.

What is the InChIKey of N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide?

The InChIKey is XSNXDIAWIHAIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O5/c26-17-1-2-19(27-13-17)15-32-24(34)21(30-23(33)16-7-10-35-11-8-16)14-28-25(32)29-18-3-5-20(6-4-18)37-22-9-12-36-31-22/h1-6,9,12-13,16,21H,7-8,10-11,14-15H2,(H,28,29)(H,30,33).

What are the key properties of N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide?

N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide has a molecular weight of 524.97 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(5-chloro-2-pyridinyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 134823248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).