N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide

C23H24N4O2 — CID 170194022

IUPACN-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide
SMILESC=C(Cc1ccc(C)c(C)c1)Nc1ccc(Oc2cc(NC(C)=O)ncn2)cc1
InChIInChI=1S/C23H24N4O2/c1-15-5-6-19(11-16(15)2)12-17(3)26-20-7-9-21(10-8-20)29-23-13-22(24-14-25-23)27-18(4)28/h5-11,13-14,26H,3,12H2,1-2,4H3,(H,24,25,27,28)
InChIKeyOAXVEGHEAXTFFI-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.01
Rot. Bonds7

About N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide

N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide (PubChem CID 170194022) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide
PubChem CID170194022
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide
SMILESC=C(Cc1ccc(C)c(C)c1)Nc1ccc(Oc2cc(NC(C)=O)ncn2)cc1
InChIInChI=1S/C23H24N4O2/c1-15-5-6-19(11-16(15)2)12-17(3)26-20-7-9-21(10-8-20)29-23-13-22(24-14-25-23)27-18(4)28/h5-11,13-14,26H,3,12H2,1-2,4H3,(H,24,25,27,28)
InChIKeyOAXVEGHEAXTFFI-UHFFFAOYSA-N
XLogP5.01
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide (CID 170194022) is N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide is C=C(Cc1ccc(C)c(C)c1)Nc1ccc(Oc2cc(NC(C)=O)ncn2)cc1.
What is the InChIKey of N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide?
The InChIKey is OAXVEGHEAXTFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15-5-6-19(11-16(15)2)12-17(3)26-20-7-9-21(10-8-20)29-23-13-22(24-14-25-23)27-18(4)28/h5-11,13-14,26H,3,12H2,1-2,4H3,(H,24,25,27,28).
What are the key properties of N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide?
N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide has a molecular weight of 388.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-(3,4-dimethylphenyl)prop-1-en-2-ylamino]phenoxy]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 170194022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).