N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide

C25H27N3O3 — CID 50941011

IUPACN-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H27N3O3/c1-30-20-12-8-17(9-13-20)22-16-23(28-25(29)19-6-4-3-5-7-19)27-24(26-22)18-10-14-21(31-2)15-11-18/h8-16,19H,3-7H2,1-2H3,(H,26,27,28,29)
InChIKeyYRHPVYARYREQGN-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.35
Rot. Bonds6

About N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide

N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide (PubChem CID 50941011) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide
PubChem CID50941011
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H27N3O3/c1-30-20-12-8-17(9-13-20)22-16-23(28-25(29)19-6-4-3-5-7-19)27-24(26-22)18-10-14-21(31-2)15-11-18/h8-16,19H,3-7H2,1-2H3,(H,26,27,28,29)
InChIKeyYRHPVYARYREQGN-UHFFFAOYSA-N
XLogP5.35
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide (CID 50941011) is N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide is COc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide?
The InChIKey is YRHPVYARYREQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-30-20-12-8-17(9-13-20)22-16-23(28-25(29)19-6-4-3-5-7-19)27-24(26-22)18-10-14-21(31-2)15-11-18/h8-16,19H,3-7H2,1-2H3,(H,26,27,28,29).
What are the key properties of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide?
N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide has a molecular weight of 417.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 50941011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).