N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide

C34H42N6O5 — CID 166628027

IUPACN-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H42N6O5/c1-44-27-12-8-24(9-13-27)29-22-30(38-34(36-29)25-10-14-28(45-2)15-11-25)37-31(41)16-17-33(43)40-20-18-39(19-21-40)23-32(42)35-26-6-4-3-5-7-26/h8-15,22,26H,3-7,16-21,23H2,1-2H3,(H,35,42)(H,36,37,38,41)
InChIKeyALBOZGCNYLGAQP-UHFFFAOYSA-N
MW614.75 g/mol
LogP4.14
Rot. Bonds11

About N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide

N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 166628027) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID166628027
Molecular FormulaC34H42N6O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC NameN-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H42N6O5/c1-44-27-12-8-24(9-13-27)29-22-30(38-34(36-29)25-10-14-28(45-2)15-11-25)37-31(41)16-17-33(43)40-20-18-39(19-21-40)23-32(42)35-26-6-4-3-5-7-26/h8-15,22,26H,3-7,16-21,23H2,1-2H3,(H,35,42)(H,36,37,38,41)
InChIKeyALBOZGCNYLGAQP-UHFFFAOYSA-N
XLogP4.14
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide (CID 166628027) is N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide is COc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is ALBOZGCNYLGAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-44-27-12-8-24(9-13-27)29-22-30(38-34(36-29)25-10-14-28(45-2)15-11-25)37-31(41)16-17-33(43)40-20-18-39(19-21-40)23-32(42)35-26-6-4-3-5-7-26/h8-15,22,26H,3-7,16-21,23H2,1-2H3,(H,35,42)(H,36,37,38,41).
What are the key properties of N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide?
N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 614.75 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 166628027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).