N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

C23H24N4O4 — CID 134457519

IUPACN-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIInChI=1S/C23H24N4O4/c1-5-21(28)26-20-8-6-7-15(2)22(20)27-23-24-12-19(13-25-23)31-14-16-9-17(29-3)11-18(10-16)30-4/h5-13H,1,14H2,2-4H3,(H,26,28)(H,24,25,27)
InChIKeyWTDFQNOFJMJEME-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.25
Rot. Bonds9

About N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 134457519) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID134457519
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIInChI=1S/C23H24N4O4/c1-5-21(28)26-20-8-6-7-15(2)22(20)27-23-24-12-19(13-25-23)31-14-16-9-17(29-3)11-18(10-16)30-4/h5-13H,1,14H2,2-4H3,(H,26,28)(H,24,25,27)
InChIKeyWTDFQNOFJMJEME-UHFFFAOYSA-N
XLogP4.25
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 134457519) is N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1.
What is the InChIKey of N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is WTDFQNOFJMJEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-5-21(28)26-20-8-6-7-15(2)22(20)27-23-24-12-19(13-25-23)31-14-16-9-17(29-3)11-18(10-16)30-4/h5-13H,1,14H2,2-4H3,(H,26,28)(H,24,25,27).
What are the key properties of N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 420.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 134457519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).