3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C25H26N4O3 — CID 68646932

IUPAC3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(N3CCOCC3)n2)c1
InChIInChI=1S/C25H26N4O3/c1-17-12-18(2)14-21(13-17)27-25-26-16-22(24(28-25)29-8-10-32-11-9-29)20-5-3-4-19(15-20)6-7-23(30)31/h3-7,12-16H,8-11H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyBVXSDOWNFSDXBC-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.44
Rot. Bonds6

About 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646932) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID68646932
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(N3CCOCC3)n2)c1
InChIInChI=1S/C25H26N4O3/c1-17-12-18(2)14-21(13-17)27-25-26-16-22(24(28-25)29-8-10-32-11-9-29)20-5-3-4-19(15-20)6-7-23(30)31/h3-7,12-16H,8-11H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyBVXSDOWNFSDXBC-UHFFFAOYSA-N
XLogP4.44
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646932) is 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1cc(C)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is BVXSDOWNFSDXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-12-18(2)14-21(13-17)27-25-26-16-22(24(28-25)29-8-10-32-11-9-29)20-5-3-4-19(15-20)6-7-23(30)31/h3-7,12-16H,8-11H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 430.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).