2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid

C24H27N3O3 — CID 142893994

IUPAC2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
SMILESCCCCCC(Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1)C(=O)O
InChIInChI=1S/C24H27N3O3/c1-2-3-5-10-21(24(28)29)27-23-15-22(25-17-26-23)19-11-13-20(14-12-19)30-16-18-8-6-4-7-9-18/h4,6-9,11-15,17,21H,2-3,5,10,16H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyFRKNJLVVLCMFNJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.17
Rot. Bonds11

About 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid

2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid (PubChem CID 142893994) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid.

Molecular Properties

Compound Name2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
PubChem CID142893994
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
SMILESCCCCCC(Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1)C(=O)O
InChIInChI=1S/C24H27N3O3/c1-2-3-5-10-21(24(28)29)27-23-15-22(25-17-26-23)19-11-13-20(14-12-19)30-16-18-8-6-4-7-9-18/h4,6-9,11-15,17,21H,2-3,5,10,16H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyFRKNJLVVLCMFNJ-UHFFFAOYSA-N
XLogP5.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid
CID 58629153
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
2-[[6-[4-(2-phenylethoxy)phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629336
3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one
CID 142081046
2-[(6-propylpyrimidin-4-yl)amino]hexanoic acid
CID 61241478
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene
CID 88500997

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid?
The IUPAC name of 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid (CID 142893994) is 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid.
What is the SMILES notation for 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid?
The canonical SMILES for 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid is CCCCCC(Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1)C(=O)O.
What is the InChIKey of 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid?
The InChIKey is FRKNJLVVLCMFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-5-10-21(24(28)29)27-23-15-22(25-17-26-23)19-11-13-20(14-12-19)30-16-18-8-6-4-7-9-18/h4,6-9,11-15,17,21H,2-3,5,10,16H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid?
2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid has a molecular weight of 405.50 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid is sourced from PubChem (CID 142893994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).