N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide

C22H18N6O2 — CID 20773527

IUPACN-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C22H18N6O2/c1-13-8-17(11-24)9-14(2)20(13)30-21-19(26-15(3)29)12-25-22(28-21)27-18-6-4-16(10-23)5-7-18/h4-9,12H,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyKCCUCWCDLCVQBS-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.33
Rot. Bonds5

About N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide

N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide (PubChem CID 20773527) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide
PubChem CID20773527
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC NameN-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C22H18N6O2/c1-13-8-17(11-24)9-14(2)20(13)30-21-19(26-15(3)29)12-25-22(28-21)27-18-6-4-16(10-23)5-7-18/h4-9,12H,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyKCCUCWCDLCVQBS-UHFFFAOYSA-N
XLogP4.33
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide?
The IUPAC name of N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide (CID 20773527) is N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide is CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide?
The InChIKey is KCCUCWCDLCVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-13-8-17(11-24)9-14(2)20(13)30-21-19(26-15(3)29)12-25-22(28-21)27-18-6-4-16(10-23)5-7-18/h4-9,12H,1-3H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide?
N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide has a molecular weight of 398.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide is sourced from PubChem (CID 20773527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).