2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide

C34H30N4O4 — CID 3884095

IUPAC2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C34H30N4O4/c1-23(41-30-9-5-3-6-10-30)33(39)37-28-17-13-25(14-18-28)27-21-35-32(36-22-27)26-15-19-29(20-16-26)38-34(40)24(2)42-31-11-7-4-8-12-31/h3-24H,1-2H3,(H,37,39)(H,38,40)
InChIKeyXMNFGMHDKPWNRR-UHFFFAOYSA-N
MW558.64 g/mol
LogP6.62
Rot. Bonds10

About 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide

2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide (PubChem CID 3884095) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide
PubChem CID3884095
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C34H30N4O4/c1-23(41-30-9-5-3-6-10-30)33(39)37-28-17-13-25(14-18-28)27-21-35-32(36-22-27)26-15-19-29(20-16-26)38-34(40)24(2)42-31-11-7-4-8-12-31/h3-24H,1-2H3,(H,37,39)(H,38,40)
InChIKeyXMNFGMHDKPWNRR-UHFFFAOYSA-N
XLogP6.62
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 4639701
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CID 2969640
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CID 2897872
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
2-methyl-N-[4-[[(2S)-2-phenoxypropanoyl]amino]phenyl]propanamide
CID 40976571
N-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 4951720
4-[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]benzamide
CID 1177972
(2R)-N-[4-(1,3-oxazol-5-yl)phenyl]-2-phenoxypropanamide
CID 99633929
(2S)-2-phenoxy-N-pyridin-4-ylpropanamide
CID 670007
(2S)-2-(4-cyanophenoxy)-N-(4-pyrimidin-2-ylphenyl)propanamide
CID 95310417
2-phenoxy-N-(4-prop-2-enoxyphenyl)propanamide
CID 4952534
(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-(4-phenylphenoxy)propanamide
CID 94093464

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide?
The IUPAC name of 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide (CID 3884095) is 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide.
What is the SMILES notation for 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide?
The canonical SMILES for 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide is CC(Oc1ccccc1)C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)nc2)cc1.
What is the InChIKey of 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide?
The InChIKey is XMNFGMHDKPWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-23(41-30-9-5-3-6-10-30)33(39)37-28-17-13-25(14-18-28)27-21-35-32(36-22-27)26-15-19-29(20-16-26)38-34(40)24(2)42-31-11-7-4-8-12-31/h3-24H,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide?
2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide has a molecular weight of 558.64 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide is sourced from PubChem (CID 3884095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).