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

C30H29N3O3 — CID 67987918

IUPAC4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
SMILESCc1ncc(-c2ccc(C3(C(=O)Nc4ccc(OCc5ccccc5)cc4)CCOCC3)cc2)cn1
InChIInChI=1S/C30H29N3O3/c1-22-31-19-25(20-32-22)24-7-9-26(10-8-24)30(15-17-35-18-16-30)29(34)33-27-11-13-28(14-12-27)36-21-23-5-3-2-4-6-23/h2-14,19-20H,15-18,21H2,1H3,(H,33,34)
InChIKeyPNNOOBJLHKBTRD-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.72
Rot. Bonds7

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

4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide (PubChem CID 67987918) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
PubChem CID67987918
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
SMILESCc1ncc(-c2ccc(C3(C(=O)Nc4ccc(OCc5ccccc5)cc4)CCOCC3)cc2)cn1
InChIInChI=1S/C30H29N3O3/c1-22-31-19-25(20-32-22)24-7-9-26(10-8-24)30(15-17-35-18-16-30)29(34)33-27-11-13-28(14-12-27)36-21-23-5-3-2-4-6-23/h2-14,19-20H,15-18,21H2,1H3,(H,33,34)
InChIKeyPNNOOBJLHKBTRD-UHFFFAOYSA-N
XLogP5.72
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
CID 57406405
1-(4-methoxyphenyl)-N-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 113198528
1-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 2525284
4-(2-fluorophenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100682380
N-[6-(4-methylphenoxy)-3-pyridinyl]-4-phenyloxane-4-carboxamide
CID 55787731
N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide
CID 100679083
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 99082650
4-(4-methoxyphenyl)-N-(4-propoxyphenyl)oxane-4-carboxamide
CID 100686962
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide (CID 67987918) is 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide is Cc1ncc(-c2ccc(C3(C(=O)Nc4ccc(OCc5ccccc5)cc4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide?
The InChIKey is PNNOOBJLHKBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-22-31-19-25(20-32-22)24-7-9-26(10-8-24)30(15-17-35-18-16-30)29(34)33-27-11-13-28(14-12-27)36-21-23-5-3-2-4-6-23/h2-14,19-20H,15-18,21H2,1H3,(H,33,34).
What are the key properties of 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide?
4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 67987918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).