3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide

C25H23N5O3 — CID 89286056

IUPAC3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H23N5O3/c1-30(32-2)25(31)18-7-6-8-19(15-18)29-24-22(23(26)27-16-28-24)17-11-13-21(14-12-17)33-20-9-4-3-5-10-20/h3-16H,1-2H3,(H3,26,27,28,29)
InChIKeyUDWGFDZCASTBIW-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.90
Rot. Bonds7

About 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide

3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide (PubChem CID 89286056) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
PubChem CID89286056
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H23N5O3/c1-30(32-2)25(31)18-7-6-8-19(15-18)29-24-22(23(26)27-16-28-24)17-11-13-21(14-12-17)33-20-9-4-3-5-10-20/h3-16H,1-2H3,(H3,26,27,28,29)
InChIKeyUDWGFDZCASTBIW-UHFFFAOYSA-N
XLogP4.90
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 71092919
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
CID 90226010
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
CID 71092765
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
1-[3-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]phenyl]ethanone
CID 22543595
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
The IUPAC name of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide (CID 89286056) is 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide is CON(C)C(=O)c1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
The InChIKey is UDWGFDZCASTBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-30(32-2)25(31)18-7-6-8-19(15-18)29-24-22(23(26)27-16-28-24)17-11-13-21(14-12-17)33-20-9-4-3-5-10-20/h3-16H,1-2H3,(H3,26,27,28,29).
What are the key properties of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide?
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide has a molecular weight of 441.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 89286056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).