4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide

C29H28N4O3 — CID 57406405

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4cccc(OCc5ccccc5)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C29H28N4O3/c30-28-31-18-23(19-32-28)22-9-11-24(12-10-22)29(13-15-35-16-14-29)27(34)33-25-7-4-8-26(17-25)36-20-21-5-2-1-3-6-21/h1-12,17-19H,13-16,20H2,(H,33,34)(H2,30,31,32)
InChIKeyIFGQXFRNLMIVCJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.99
Rot. Bonds7

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide (PubChem CID 57406405) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
PubChem CID57406405
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4cccc(OCc5ccccc5)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C29H28N4O3/c30-28-31-18-23(19-32-28)22-9-11-24(12-10-22)29(13-15-35-16-14-29)27(34)33-25-7-4-8-26(17-25)36-20-21-5-2-1-3-6-21/h1-12,17-19H,13-16,20H2,(H,33,34)(H2,30,31,32)
InChIKeyIFGQXFRNLMIVCJ-UHFFFAOYSA-N
XLogP4.99
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide (CID 57406405) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide is Nc1ncc(-c2ccc(C3(C(=O)Nc4cccc(OCc5ccccc5)c4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide?
The InChIKey is IFGQXFRNLMIVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c30-28-31-18-23(19-32-28)22-9-11-24(12-10-22)29(13-15-35-16-14-29)27(34)33-25-7-4-8-26(17-25)36-20-21-5-2-1-3-6-21/h1-12,17-19H,13-16,20H2,(H,33,34)(H2,30,31,32).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 57406405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).